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]-4-hydroxy-2,2-dimethylbutanoic acid

C35H45ClN6O4 — CID 59880608

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]-4-hydroxy-2,2-dimethylbutanoic acid

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]-4-hydroxy-2,2-dimethylbutanoic acid (PubChem CID 59880608) has the molecular formula C35H45ClN6O4 and a molecular weight of 649.24 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]-4-hydroxy-2,2-dimethylbutanoic acid.

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]-4-hydroxy-2,2-dimethylbutanoic acid
• PubChem CID: 59880608
• Molecular Formula: C35H45ClN6O4
• Molecular Weight: 649.24 g/mol
• Exact Mass: 648.32
• 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]-4-hydroxy-2,2-dimethylbutanoic acid
• SMILES: Cc1cn(C[C@@H]2CCCN(C(=O)[C@H]3CN([C@H]4c5ccc(Cl)cc5CCc5cccnc54)CCN3C(O)CC(C)(C)C(=O)O)C2)cn1
• InChI: InChI=1S/C35H45ClN6O4/c1-23-18-39(22-38-23)19-24-6-5-13-41(20-24)33(44)29-21-40(14-15-42(29)30(43)17-35(2,3)34(45)46)32-28-11-10-27(36)16-26(28)9-8-25-7-4-12-37-31(25)32/h4,7,10-12,16,18,22,24,29-30,32,43H,5-6,8-9,13-15,17,19-21H2,1-3H3,(H,45,46)/t24-,29+,30?,32-/m0/s1
• InChIKey: DAFSPNDREFBWOH-PPAPXWCDSA-N
• XLogP: 4.17
• TPSA: 115.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.24
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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]-4-hydroxy-2,2-dimethylbutanoic acid?

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]-4-hydroxy-2,2-dimethylbutanoic acid (CID 59880608) 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]-4-hydroxy-2,2-dimethylbutanoic acid.

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]-4-hydroxy-2,2-dimethylbutanoic acid?

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]-4-hydroxy-2,2-dimethylbutanoic acid is Cc1cn(C[C@@H]2CCCN(C(=O)[C@H]3CN([C@H]4c5ccc(Cl)cc5CCc5cccnc54)CCN3C(O)CC(C)(C)C(=O)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]-4-hydroxy-2,2-dimethylbutanoic acid?

The InChIKey is DAFSPNDREFBWOH-PPAPXWCDSA-N. The full InChI is InChI=1S/C35H45ClN6O4/c1-23-18-39(22-38-23)19-24-6-5-13-41(20-24)33(44)29-21-40(14-15-42(29)30(43)17-35(2,3)34(45)46)32-28-11-10-27(36)16-26(28)9-8-25-7-4-12-37-31(25)32/h4,7,10-12,16,18,22,24,29-30,32,43H,5-6,8-9,13-15,17,19-21H2,1-3H3,(H,45,46)/t24-,29+,30?,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]-4-hydroxy-2,2-dimethylbutanoic acid?

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]-4-hydroxy-2,2-dimethylbutanoic acid has a molecular weight of 649.24 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]-4-hydroxy-2,2-dimethylbutanoic acid is sourced from PubChem (CID 59880608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).