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Chemical ID: 6042019

CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)Cc4ccc5c(c4)OCO5

Chemical ID:

6042019

Name [?]:

5-[3-[4-(benzo[1,3]dioxol-5-ylmethyl)piperazin-1-yl]carbonylpropyl]-8-(1,1-dimethylpropyl)-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one

SMILES [?]:

CCC(C)(C)c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)N3CCN(CC3)Cc4ccc5c(c4)OCO5

InChi [?]:

InChI=1/C29H37N3O5/c1-4-29(2,3)22-8-10-24-23(17-22)32(28(34)19-35-24)11-5-6-27(33)31-14-12-30(13-15-31)18-21-7-9-25-26(16-21)37-20-36-25/h7-10,16-17H,4-6,11-15,18-20H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,4,5,2,18,19,30,7,31,8,17,24,26,23,27,34,11,28,15,36,29,6,10,9,32,33,20,13,3,25,22,12,21,14,16,37,35/E:(2,3)(12,13)(14,15)/rA:37nCCCCCCCCCCCNCOCOCCCCONCCNCCCCCCCCCOCO/rB:s1;s2;s3;s3;s3;s6;d7;s8;d9;d6s10;s10;s12;d13;s13;s9s15;s12;s17;s18;s19;d20;s20;s22;s23;s24;s25;s22s26;s25;s28;s29;d30;s31;d32;d29s33;s33;s35;s32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₇N₃O₅
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	12.929
Area:	772.636
Solvation:	-6.3869
Coulombic:	-62.1828

Bond Count [?]

All:	41
Single:	33
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	507.621
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	4.12
LogP (Chemaxon):	3.49

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value