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Chemical ID: 5902276

c1ccc2cc(ccc2c1)C(=O)N3CCN(CC3)c4ccc(cc4)NC(=O)c5ccc6c(c5)OCO6

Chemical ID:

5902276

Name [?]:

N-[4-[4-(2-naphthylcarbonyl)piperazin-1-yl]phenyl]benzo[1,3]dioxole-5-carboxamide

SMILES [?]:

c1ccc2cc(ccc2c1)C(=O)N3CCN(CC3)c4ccc(cc4)NC(=O)c5ccc6c(c5)OCO6

InChi [?]:

InChI=1/C29H25N3O4/c33-28(22-7-12-26-27(18-22)36-19-35-26)30-24-8-10-25(11-9-24)31-13-15-32(16-14-31)29(34)23-6-5-20-3-1-2-4-21(20)17-23/h1-12,17-18H,13-16,19H2,(H,30,33)

InChi Info:

AuxInfo=1/1/N:1,2,10,3,8,7,29,21,23,20,24,30,15,17,14,18,5,33,35,9,4,28,6,22,19,31,32,26,11,25,16,13,27,12,36,34/E:(8,9)(10,11)(13,14)(15,16)/rA:36nCCCCCCCCCCCONCCNCCCCCCCCNCOCCCCCCOCO/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;d20;s21;d22;d19s23;s22;s25;d26;s26;s28;d29;s30;d31;d28s32;s32;s34;s31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₅N₃O₄
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	12.3403
Area:	712.669
Solvation:	-5.4764
Coulombic:	-62.3846

Bond Count [?]

All:	41
Single:	28
Double:	13
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	479.527
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.37
LogP (Chemaxon):	4.89

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value