13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C27H31ClN4 — CID 59677139

IUPAC13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCc1ncn(CCC2=Cc3cccnc3C(C3CCN(C)CC3)c3ccc(Cl)cc32)c1C
InChIInChI=1S/C27H31ClN4/c1-18-19(2)32(17-30-18)14-10-21-15-22-5-4-11-29-27(22)26(20-8-12-31(3)13-9-20)24-7-6-23(28)16-25(21)24/h4-7,11,15-17,20,26H,8-10,12-14H2,1-3H3
InChIKeyZOHPCEYMMPYUGW-UHFFFAOYSA-N
MW447.03 g/mol
LogP5.97
Rot. Bonds4

About 13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 59677139) has the molecular formula C27H31ClN4 and a molecular weight of 447.03 g/mol. Its IUPAC name is 13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Name13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID59677139
Molecular FormulaC27H31ClN4
Molecular Weight447.03 g/mol
Exact Mass446.22
IUPAC Name13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCc1ncn(CCC2=Cc3cccnc3C(C3CCN(C)CC3)c3ccc(Cl)cc32)c1C
InChIInChI=1S/C27H31ClN4/c1-18-19(2)32(17-30-18)14-10-21-15-22-5-4-11-29-27(22)26(20-8-12-31(3)13-9-20)24-7-6-23(28)16-25(21)24/h4-7,11,15-17,20,26H,8-10,12-14H2,1-3H3
InChIKeyZOHPCEYMMPYUGW-UHFFFAOYSA-N
XLogP5.97
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.03
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene with MolForge

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Related Compounds

2-(4-Chlorophenyl)imidazo(1,2-a)pyridine
CID 745769
Cyclopropyl-(4-(5-(3,4-Dichlorophenyl)-2-((1-Methyl)-Piperidin)-4-Yl-3-Propyl-3h-Imidazol-4-Yl)-Pyrimidin-2-Yl)Amine
CID 447872
Cyclohexyl-(4-(5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl)-Pyrimidin-2-Yl)Amine
CID 447873
BU-E 47
CID 14660352
1-(4-Chlorobenzyl)-5-phenyl-1H-imidazole
CID 45103809
3-(3-Chlorophenyl)-N-{2-[2-(1h-Imidazol-1-Yl)pyrimidin-4-Yl]ethyl}propan-1-Amine
CID 118656319
Imidazole derivative 8
CID 54670731
7-(2,4-Dichlorophenyl)-2-ethyl-3-pentan-3-ylimidazo[4,5-b]pyridine
CID 18001593
4-[2-(4-Chlorophenyl)-7-dimethylaminomethylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24745380
4-[(11S)-8-Chloro-6-[(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl]-N-(4-cyanophenyl)-1-piperazinecarboxamide
CID 46231823
6-(4-Chlorophenyl)-2-phenylimidazo[1,2-a]pyridine
CID 58880630
6-Chloro-2-phenylimidazo[1,2-a]pyridine
CID 696181

Frequently Asked Questions

What is the IUPAC name of 13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of 13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 59677139) is 13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.
What is the SMILES notation for 13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for 13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is Cc1ncn(CCC2=Cc3cccnc3C(C3CCN(C)CC3)c3ccc(Cl)cc32)c1C.
What is the InChIKey of 13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is ZOHPCEYMMPYUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4/c1-18-19(2)32(17-30-18)14-10-21-15-22-5-4-11-29-27(22)26(20-8-12-31(3)13-9-20)24-7-6-23(28)16-25(21)24/h4-7,11,15-17,20,26H,8-10,12-14H2,1-3H3.
What are the key properties of 13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 447.03 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 59677139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).