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Chemical ID: 5892444

COc1ccccc1N2CCN(CC2)c3ccc(cc3C(=O)N4CCCC4)NC(=O)C5CCC5

Chemical ID:

5892444

Name [?]:

N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylcarbonyl-phenyl]cyclobutanecarboxamide

SMILES [?]:

COc1ccccc1N2CCN(CC2)c3ccc(cc3C(=O)N4CCCC4)NC(=O)C5CCC5

InChi [?]:

InChI=1/C27H34N4O3/c1-34-25-10-3-2-9-24(25)30-17-15-29(16-18-30)23-12-11-21(28-26(32)20-7-6-8-20)19-22(23)27(33)31-13-4-5-14-31/h2-3,9-12,19-20H,4-8,13-18H2,1H3,(H,28,32)

InChi Info:

AuxInfo=1/1/N:1,6,5,25,26,33,32,34,7,4,17,16,24,27,11,13,10,14,19,31,18,20,15,8,3,29,21,28,12,9,23,30,22,2/E:(4,5)(7,8)(13,14)(15,16)(17,18)/rA:34nCOCCCCCCNCCNCCCCCCCCCONCCCCNCOCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s9s13;s12;s15;d16;s17;d18;d15s19;s20;d21;s21;s23;s24;s25;s23s26;s18;s28;d29;s29;s31;s32;s31s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄N₄O₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2886
Area:	705.466
Solvation:	-6.34806
Coulombic:	-56.3826

Bond Count [?]

All:	38
Single:	30
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	462.584
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.04
LogP (Chemaxon):	3.89

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