4-[(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide

C35H44ClN7O3 — CID 59880923

About 4-[(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide

4-[(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide (PubChem CID 59880923) has the molecular formula C35H44ClN7O3 and a molecular weight of 646.24 g/mol. Its IUPAC name is 4-[(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide.

Molecular Properties

• Compound Name: 4-[(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide
• PubChem CID: 59880923
• Molecular Formula: C35H44ClN7O3
• Molecular Weight: 646.24 g/mol
• Exact Mass: 645.32
• IUPAC Name: 4-[(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide
• SMILES: Cc1cn(C[C@@H]2CCCN(C(=O)[C@H]3CN([C@H]4c5ccc(Cl)cc5CCc5cccnc54)CCN3C(=O)CC(C)(C)C(N)=O)C2)cn1
• InChI: InChI=1S/C35H44ClN7O3/c1-23-18-40(22-39-23)19-24-6-5-13-42(20-24)33(45)29-21-41(14-15-43(29)30(44)17-35(2,3)34(37)46)32-28-11-10-27(36)16-26(28)9-8-25-7-4-12-38-31(25)32/h4,7,10-12,16,18,22,24,29,32H,5-6,8-9,13-15,17,19-21H2,1-3H3,(H2,37,46)/t24-,29+,32-/m0/s1
• InChIKey: PKCHWAANMUDLEI-XXFUAGPLSA-N
• XLogP: 3.78
• TPSA: 117.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.24
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide (CID 59880923) is 4-[(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide.

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

The canonical SMILES for 4-[(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide is Cc1cn(C[C@@H]2CCCN(C(=O)[C@H]3CN([C@H]4c5ccc(Cl)cc5CCc5cccnc54)CCN3C(=O)CC(C)(C)C(N)=O)C2)cn1.

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

The InChIKey is PKCHWAANMUDLEI-XXFUAGPLSA-N. The full InChI is InChI=1S/C35H44ClN7O3/c1-23-18-40(22-39-23)19-24-6-5-13-42(20-24)33(45)29-21-41(14-15-43(29)30(44)17-35(2,3)34(37)46)32-28-11-10-27(36)16-26(28)9-8-25-7-4-12-38-31(25)32/h4,7,10-12,16,18,22,24,29,32H,5-6,8-9,13-15,17,19-21H2,1-3H3,(H2,37,46)/t24-,29+,32-/m0/s1.

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

4-[(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide has a molecular weight of 646.24 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide is sourced from PubChem (CID 59880923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).