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

C54H63ClN8 — CID 90686024

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;10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCc1ccc2c(c1)C(CCn1cnc(C)c1C)=Cc1cccnc1C2C1CCNCC1.Cc1ncn(CCC2=Cc3cccnc3C(C3CCN(C)CC3)c3ccc(Cl)cc32)c1C
InChIInChI=1S/C27H31ClN4.C27H32N4/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;1-18-6-7-24-25(15-18)22(10-14-31-17-30-19(2)20(31)3)16-23-5-4-11-29-27(23)26(24)21-8-12-28-13-9-21/h4-7,11,15-17,20,26H,8-10,12-14H2,1-3H3;4-7,11,15-17,21,26,28H,8-10,12-14H2,1-3H3
InChIKeyMVQRKKFOICSYOL-UHFFFAOYSA-N
MW859.61 g/mol
LogP11.25
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;10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-13-methyl-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;10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 90686024) has the molecular formula C54H63ClN8 and a molecular weight of 859.61 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;10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-13-methyl-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;10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID90686024
Molecular FormulaC54H63ClN8
Molecular Weight859.61 g/mol
Exact Mass858.49
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;10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCc1ccc2c(c1)C(CCn1cnc(C)c1C)=Cc1cccnc1C2C1CCNCC1.Cc1ncn(CCC2=Cc3cccnc3C(C3CCN(C)CC3)c3ccc(Cl)cc32)c1C
InChIInChI=1S/C27H31ClN4.C27H32N4/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;1-18-6-7-24-25(15-18)22(10-14-31-17-30-19(2)20(31)3)16-23-5-4-11-29-27(23)26(24)21-8-12-28-13-9-21/h4-7,11,15-17,20,26H,8-10,12-14H2,1-3H3;4-7,11,15-17,21,26,28H,8-10,12-14H2,1-3H3
InChIKeyMVQRKKFOICSYOL-UHFFFAOYSA-N
XLogP11.25
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.61
LogP ≤ 511.25
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;10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-13-methyl-2-piperidin-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

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
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
5-[1-[4-(4-Chloro-3-methylphenyl)-6-methylpyrimidin-2-yl]imidazol-4-yl]pyridin-2-amine;5-[1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]imidazol-4-yl]pyridin-2-amine
CID 158232202
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;trihydrochloride
CID 158295691
bis(4-chloro-2-methyl-1-propan-2-ylbenzene);cumene;1,2-dimethyl-5-propan-2-ylimidazole;2,5-di(propan-2-yl)-1H-imidazole;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-ylpyridine;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;1-propan-2-ylcyclopenta-1,3-diene;2-propan-2-ylpyrazine;2-propan-2-ylpyridine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;5-propan-2-ylpyrimidine;4-propan-2-yl-3H-pyrrole;1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-yl-2-(trifluoromethyl)pyridine
CID 158341275
bis(4-chloro-2-methyl-1-propan-2-ylbenzene);cumene;1,2-dimethyl-5-propan-2-ylimidazole;2,5-di(propan-2-yl)-1H-imidazole;4-fluoro-2-methyl-1-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;tris(1-methyl-4-propan-2-ylbenzene);2-methyl-5-propan-2-yl-1H-imidazole;2-methyl-5-propan-2-yl-1H-pyrrole;2-methyl-1-propan-2-yl-4-(trifluoromethyl)benzene;5-propan-2-yl-1H-imidazole;bis(2-propan-2-ylpyridine);3-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylpyrimidine;2-propan-2-yl-1H-pyrrole;bis(1-propan-2-yl-4-(trifluoromethyl)benzene)
CID 160687670
5-[4-[4-(3,4-Dichlorophenyl)-6-methylpyrimidin-2-yl]pyridin-2-yl]pyridin-2-amine;5-[2-methyl-1-[4-methyl-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]imidazol-4-yl]pyridin-2-amine
CID 161968219
10-chloro-N-(2-fluoroethyl)-14-(3-methylimidazol-4-yl)-21-azapentacyclo[13.6.2.12,6.19,13.018,22]pentacosa-1(21),2,4,6(25),9,11,13(24),15(23),16,18(22),19-undecaen-14-amine
CID 169292381

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;10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-13-methyl-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;10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 90686024) 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;10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-13-methyl-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;10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-13-methyl-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;10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is Cc1ccc2c(c1)C(CCn1cnc(C)c1C)=Cc1cccnc1C2C1CCNCC1.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;10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-13-methyl-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 MVQRKKFOICSYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4.C27H32N4/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;1-18-6-7-24-25(15-18)22(10-14-31-17-30-19(2)20(31)3)16-23-5-4-11-29-27(23)26(24)21-8-12-28-13-9-21/h4-7,11,15-17,20,26H,8-10,12-14H2,1-3H3;4-7,11,15-17,21,26,28H,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;10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-13-methyl-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;10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-13-methyl-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 859.61 g/mol, XLogP of 11.25, 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;10-[2-(4,5-dimethylimidazol-1-yl)ethyl]-13-methyl-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 90686024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).