[(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[3-hydroxy-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone

C29H35ClN6O2 — CID 59880791

About [(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[3-hydroxy-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone

[(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[3-hydroxy-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone (PubChem CID 59880791) has the molecular formula C29H35ClN6O2 and a molecular weight of 535.09 g/mol. Its IUPAC name is [(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[3-hydroxy-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[3-hydroxy-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
• PubChem CID: 59880791
• Molecular Formula: C29H35ClN6O2
• Molecular Weight: 535.09 g/mol
• Exact Mass: 534.25
• IUPAC Name: [(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[3-hydroxy-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
• SMILES: Cc1cn(CC2(O)CCCN(C(=O)[C@H]3CN([C@@H]4c5ccc(Cl)cc5CCc5cccnc54)CCN3)C2)cn1
• InChI: InChI=1S/C29H35ClN6O2/c1-20-15-34(19-33-20)17-29(38)9-3-12-36(18-29)28(37)25-16-35(13-11-31-25)27-24-8-7-23(30)14-22(24)6-5-21-4-2-10-32-26(21)27/h2,4,7-8,10,14-15,19,25,27,31,38H,3,5-6,9,11-13,16-18H2,1H3/t25-,27-,29?/m1/s1
• InChIKey: UWJDSMFOGLRPOX-JWIVOVDNSA-N
• XLogP: 2.76
• TPSA: 86.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.09
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[3-hydroxy-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?

The IUPAC name of [(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[3-hydroxy-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone (CID 59880791) is [(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[3-hydroxy-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone.

What is the SMILES notation for [(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[3-hydroxy-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?

The canonical SMILES for [(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[3-hydroxy-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone is Cc1cn(CC2(O)CCCN(C(=O)[C@H]3CN([C@@H]4c5ccc(Cl)cc5CCc5cccnc54)CCN3)C2)cn1.

What is the InChIKey of [(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[3-hydroxy-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?

The InChIKey is UWJDSMFOGLRPOX-JWIVOVDNSA-N. The full InChI is InChI=1S/C29H35ClN6O2/c1-20-15-34(19-33-20)17-29(38)9-3-12-36(18-29)28(37)25-16-35(13-11-31-25)27-24-8-7-23(30)14-22(24)6-5-21-4-2-10-32-26(21)27/h2,4,7-8,10,14-15,19,25,27,31,38H,3,5-6,9,11-13,16-18H2,1H3/t25-,27-,29?/m1/s1.

What are the key properties of [(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[3-hydroxy-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone?

[(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[3-hydroxy-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 535.09 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-2-yl]-[3-hydroxy-3-[(4-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 59880791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).