13-chloro-10-[2-(4-methylimidazol-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-methyl-10-[2-(4-methylimidazol-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

C52H59ClN8 — CID 90775932

About 13-chloro-10-[2-(4-methylimidazol-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-methyl-10-[2-(4-methylimidazol-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-methylimidazol-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-methyl-10-[2-(4-methylimidazol-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 90775932) has the molecular formula C52H59ClN8 and a molecular weight of 831.55 g/mol. Its IUPAC name is 13-chloro-10-[2-(4-methylimidazol-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-methyl-10-[2-(4-methylimidazol-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 Name: 13-chloro-10-[2-(4-methylimidazol-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-methyl-10-[2-(4-methylimidazol-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: 90775932
• Molecular Formula: C52H59ClN8
• Molecular Weight: 831.55 g/mol
• Exact Mass: 830.46
• IUPAC Name: 13-chloro-10-[2-(4-methylimidazol-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-methyl-10-[2-(4-methylimidazol-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
• SMILES: Cc1ccc2c(c1)C(CCn1cnc(C)c1)=Cc1cccnc1C2C1CCNCC1.Cc1cn(CCC2=Cc3cccnc3C(C3CCN(C)CC3)c3ccc(Cl)cc32)cn1
• InChI: InChI=1S/C26H29ClN4.C26H30N4/c1-18-16-31(17-29-18)13-9-20-14-21-4-3-10-28-26(21)25(19-7-11-30(2)12-8-19)23-6-5-22(27)15-24(20)23;1-18-5-6-23-24(14-18)21(9-13-30-16-19(2)29-17-30)15-22-4-3-10-28-26(22)25(23)20-7-11-27-12-8-20/h3-6,10,14-17,19,25H,7-9,11-13H2,1-2H3;3-6,10,14-17,20,25,27H,7-9,11-13H2,1-2H3
• InChIKey: HOEIUUGCDZIVQT-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 76.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.55
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 13-chloro-10-[2-(4-methylimidazol-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-methyl-10-[2-(4-methylimidazol-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-methylimidazol-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-methyl-10-[2-(4-methylimidazol-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 90775932) is 13-chloro-10-[2-(4-methylimidazol-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-methyl-10-[2-(4-methylimidazol-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-methylimidazol-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-methyl-10-[2-(4-methylimidazol-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-methylimidazol-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-methyl-10-[2-(4-methylimidazol-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 Cc1ccc2c(c1)C(CCn1cnc(C)c1)=Cc1cccnc1C2C1CCNCC1.Cc1cn(CCC2=Cc3cccnc3C(C3CCN(C)CC3)c3ccc(Cl)cc32)cn1.

What is the InChIKey of 13-chloro-10-[2-(4-methylimidazol-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-methyl-10-[2-(4-methylimidazol-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 HOEIUUGCDZIVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4.C26H30N4/c1-18-16-31(17-29-18)13-9-20-14-21-4-3-10-28-26(21)25(19-7-11-30(2)12-8-19)23-6-5-22(27)15-24(20)23;1-18-5-6-23-24(14-18)21(9-13-30-16-19(2)29-17-30)15-22-4-3-10-28-26(22)25(23)20-7-11-27-12-8-20/h3-6,10,14-17,19,25H,7-9,11-13H2,1-2H3;3-6,10,14-17,20,25,27H,7-9,11-13H2,1-2H3.

What are the key properties of 13-chloro-10-[2-(4-methylimidazol-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-methyl-10-[2-(4-methylimidazol-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-methylimidazol-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-methyl-10-[2-(4-methylimidazol-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 831.55 g/mol, XLogP of 10.63, 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-methylimidazol-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-methyl-10-[2-(4-methylimidazol-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 90775932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).