1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one;13-chloro-2-[4-[3-(1H-imidazol-5-yl)propyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C48H54Cl2N10O — CID 157173146

About 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one;13-chloro-2-[4-[3-(1H-imidazol-5-yl)propyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one;13-chloro-2-[4-[3-(1H-imidazol-5-yl)propyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 157173146) has the molecular formula C48H54Cl2N10O and a molecular weight of 857.94 g/mol. Its IUPAC name is 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one;13-chloro-2-[4-[3-(1H-imidazol-5-yl)propyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

• Compound Name: 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one;13-chloro-2-[4-[3-(1H-imidazol-5-yl)propyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• PubChem CID: 157173146
• Molecular Formula: C48H54Cl2N10O
• Molecular Weight: 857.94 g/mol
• Exact Mass: 856.39
• IUPAC Name: 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one;13-chloro-2-[4-[3-(1H-imidazol-5-yl)propyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• SMILES: Clc1ccc2c(c1)CCc1cccnc1C2N1CCN(CCCc2cnc[nH]2)CC1.O=C(CCc1cnc[nH]1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1
• InChI: InChI=1S/C24H26ClN5O.C24H28ClN5/c25-19-5-7-21-18(14-19)4-3-17-2-1-9-27-23(17)24(21)30-12-10-29(11-13-30)22(31)8-6-20-15-26-16-28-20;25-20-7-8-22-19(15-20)6-5-18-3-1-9-27-23(18)24(22)30-13-11-29(12-14-30)10-2-4-21-16-26-17-28-21/h1-2,5,7,9,14-16,24H,3-4,6,8,10-13H2,(H,26,28);1,3,7-9,15-17,24H,2,4-6,10-14H2,(H,26,28)
• InChIKey: ANRZMMPPEDKHAN-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 113.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.94
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one;13-chloro-2-[4-[3-(1H-imidazol-5-yl)propyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

The IUPAC name of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one;13-chloro-2-[4-[3-(1H-imidazol-5-yl)propyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 157173146) is 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one;13-chloro-2-[4-[3-(1H-imidazol-5-yl)propyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

What is the SMILES notation for 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one;13-chloro-2-[4-[3-(1H-imidazol-5-yl)propyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

The canonical SMILES for 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one;13-chloro-2-[4-[3-(1H-imidazol-5-yl)propyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is Clc1ccc2c(c1)CCc1cccnc1C2N1CCN(CCCc2cnc[nH]2)CC1.O=C(CCc1cnc[nH]1)N1CCN(C2c3ccc(Cl)cc3CCc3cccnc32)CC1.

What is the InChIKey of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one;13-chloro-2-[4-[3-(1H-imidazol-5-yl)propyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

The InChIKey is ANRZMMPPEDKHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN5O.C24H28ClN5/c25-19-5-7-21-18(14-19)4-3-17-2-1-9-27-23(17)24(21)30-12-10-29(11-13-30)22(31)8-6-20-15-26-16-28-20;25-20-7-8-22-19(15-20)6-5-18-3-1-9-27-23(18)24(22)30-13-11-29(12-14-30)10-2-4-21-16-26-17-28-21/h1-2,5,7,9,14-16,24H,3-4,6,8,10-13H2,(H,26,28);1,3,7-9,15-17,24H,2,4-6,10-14H2,(H,26,28).

What are the key properties of 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one;13-chloro-2-[4-[3-(1H-imidazol-5-yl)propyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?

1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one;13-chloro-2-[4-[3-(1H-imidazol-5-yl)propyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 857.94 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazin-1-yl]-3-(1H-imidazol-5-yl)propan-1-one;13-chloro-2-[4-[3-(1H-imidazol-5-yl)propyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 157173146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).