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-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C53H60Cl2N8 — CID 157435202

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;13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-piperidin-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.Cc1ncn(CCC2=Cc3cccnc3C(C3CCNCC3)c3ccc(Cl)cc32)c1C
InChIInChI=1S/C27H31ClN4.C26H29ClN4/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;1-17-18(2)31(16-30-17)13-9-20-14-21-4-3-10-29-26(21)25(19-7-11-28-12-8-19)23-6-5-22(27)15-24(20)23/h4-7,11,15-17,20,26H,8-10,12-14H2,1-3H3;3-6,10,14-16,19,25,28H,7-9,11-13H2,1-2H3
InChIKeyBQZZZBQYHLXTOB-UHFFFAOYSA-N
MW880.03 g/mol
LogP11.59
Rot. Bonds8

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-piperidin-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;13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 157435202) has the molecular formula C53H60Cl2N8 and a molecular weight of 880.03 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;13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-piperidin-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;13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID157435202
Molecular FormulaC53H60Cl2N8
Molecular Weight880.03 g/mol
Exact Mass878.43
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;13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-piperidin-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.Cc1ncn(CCC2=Cc3cccnc3C(C3CCNCC3)c3ccc(Cl)cc32)c1C
InChIInChI=1S/C27H31ClN4.C26H29ClN4/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;1-17-18(2)31(16-30-17)13-9-20-14-21-4-3-10-29-26(21)25(19-7-11-28-12-8-19)23-6-5-22(27)15-24(20)23/h4-7,11,15-17,20,26H,8-10,12-14H2,1-3H3;3-6,10,14-16,19,25,28H,7-9,11-13H2,1-2H3
InChIKeyBQZZZBQYHLXTOB-UHFFFAOYSA-N
XLogP11.59
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.03
LogP ≤ 511.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Cyclohexyl-(4-(5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl)-Pyrimidin-2-Yl)Amine
CID 447873
2-(4-Chlorophenyl)-3-[[4-[[2-(4-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine
CID 122183052
4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 59677529
N-[2-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine
CID 87778591
N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine
CID 87779061
4-N-[4-[5-[[2-amino-4-(butylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-chloro-2-fluorophenyl]butyl]-5-(pyridin-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 126596172
N'-[6-(4-chloro-2-methylphenyl)-5-(4-methylimidazol-1-yl)pyridin-2-yl]-N-[5-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
CID 142123817
6-[2-[5-Chloro-4-[6-(3-chlorophenyl)-5-(7-methylimidazo[1,2-a]pyridin-6-yl)-3-pyridinyl]-2-fluorophenyl]-3-pyridinyl]-7-methylimidazo[1,2-a]pyridine
CID 155371081
7-[5-chloro-6-[(2S,6R)-6-[3-methyl-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl]piperidin-2-yl]-3-pyridinyl]-2-[(2R,6S)-6-[5-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-7-yl]-3-methyl-2-pyridinyl]piperidin-2-yl]-3-fluoro-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine
CID 156281651
5-[1-[4-(3,4-Dichlorophenyl)-6-methylpyridin-2-yl]imidazol-4-yl]pyridin-2-amine;5-[2-[6-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-2-yl]pyrimidin-4-yl]pyridin-2-amine
CID 157409004
4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide;13-chloro-9-[(2-methylimidazol-1-yl)methyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene;methane;trihydrochloride
CID 157513838
3-(6-chloro-2-pyridinyl)-2-methylimidazo[1,2-a]pyridine;4-methylaniline;6-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 157532580

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;13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-piperidin-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;13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 157435202) 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;13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-piperidin-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;13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-piperidin-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;13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-piperidin-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.Cc1ncn(CCC2=Cc3cccnc3C(C3CCNCC3)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;13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is BQZZZBQYHLXTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4.C26H29ClN4/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;1-17-18(2)31(16-30-17)13-9-20-14-21-4-3-10-29-26(21)25(19-7-11-28-12-8-19)23-6-5-22(27)15-24(20)23/h4-7,11,15-17,20,26H,8-10,12-14H2,1-3H3;3-6,10,14-16,19,25,28H,7-9,11-13H2,1-2H3.
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-piperidin-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;13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-piperidin-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 880.03 g/mol, XLogP of 11.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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;13-chloro-10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-2-piperidin-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 157435202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).