(2R)-N-tert-butyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-[(2-methylpyrrol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide

C35H45ClN6O2 — CID 59880627

About (2R)-N-tert-butyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-[(2-methylpyrrol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide

(2R)-N-tert-butyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-[(2-methylpyrrol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide (PubChem CID 59880627) has the molecular formula C35H45ClN6O2 and a molecular weight of 617.24 g/mol. Its IUPAC name is (2R)-N-tert-butyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-[(2-methylpyrrol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-[(2-methylpyrrol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide
• PubChem CID: 59880627
• Molecular Formula: C35H45ClN6O2
• Molecular Weight: 617.24 g/mol
• Exact Mass: 616.33
• IUPAC Name: (2R)-N-tert-butyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-[(2-methylpyrrol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide
• SMILES: Cc1cccn1C[C@H]1CCCN(C(=O)[C@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CCN2C(=O)NC(C)(C)C)C1
• InChI: InChI=1S/C35H45ClN6O2/c1-24-8-6-16-39(24)21-25-9-7-17-41(22-25)33(43)30-23-40(18-19-42(30)34(44)38-35(2,3)4)32-29-14-13-28(36)20-27(29)12-11-26-10-5-15-37-31(26)32/h5-6,8,10,13-16,20,25,30,32H,7,9,11-12,17-19,21-23H2,1-4H3,(H,38,44)/t25-,30-,32+/m1/s1
• InChIKey: ROKVEYLNVICKIE-AYONQLEYSA-N
• XLogP: 5.47
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.24
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-[(2-methylpyrrol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide?

The IUPAC name of (2R)-N-tert-butyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-[(2-methylpyrrol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide (CID 59880627) is (2R)-N-tert-butyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-[(2-methylpyrrol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide.

What is the SMILES notation for (2R)-N-tert-butyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-[(2-methylpyrrol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide?

The canonical SMILES for (2R)-N-tert-butyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-[(2-methylpyrrol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide is Cc1cccn1C[C@H]1CCCN(C(=O)[C@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CCN2C(=O)NC(C)(C)C)C1.

What is the InChIKey of (2R)-N-tert-butyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-[(2-methylpyrrol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide?

The InChIKey is ROKVEYLNVICKIE-AYONQLEYSA-N. The full InChI is InChI=1S/C35H45ClN6O2/c1-24-8-6-16-39(24)21-25-9-7-17-41(22-25)33(43)30-23-40(18-19-42(30)34(44)38-35(2,3)4)32-29-14-13-28(36)20-27(29)12-11-26-10-5-15-37-31(26)32/h5-6,8,10,13-16,20,25,30,32H,7,9,11-12,17-19,21-23H2,1-4H3,(H,38,44)/t25-,30-,32+/m1/s1.

What are the key properties of (2R)-N-tert-butyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-[(2-methylpyrrol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide?

(2R)-N-tert-butyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-[(2-methylpyrrol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide has a molecular weight of 617.24 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3R)-3-[(2-methylpyrrol-1-yl)methyl]piperidine-1-carbonyl]piperazine-1-carboxamide is sourced from PubChem (CID 59880627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).