tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)-2-[(2S)-2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate

C34H42BrClN6O3 — CID 90859541

About tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)-2-[(2S)-2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate

tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)-2-[(2S)-2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 90859541) has the molecular formula C34H42BrClN6O3 and a molecular weight of 698.11 g/mol. Its IUPAC name is tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)-2-[(2S)-2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)-2-[(2S)-2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate
• PubChem CID: 90859541
• Molecular Formula: C34H42BrClN6O3
• Molecular Weight: 698.11 g/mol
• Exact Mass: 696.22
• IUPAC Name: tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)-2-[(2S)-2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2c(Br)cnc3c2CCc2cc(Cl)ccc2C3)C[C@@H]1C(=O)N1CCCC[C@H]1CCn1ccnc1
• InChI: InChI=1S/C34H42BrClN6O3/c1-34(2,3)45-33(44)42-17-16-40(21-30(42)32(43)41-13-5-4-6-26(41)11-14-39-15-12-37-22-39)31-27-10-8-23-18-25(36)9-7-24(23)19-29(27)38-20-28(31)35/h7,9,12,15,18,20,22,26,30H,4-6,8,10-11,13-14,16-17,19,21H2,1-3H3/t26-,30+/m0/s1
• InChIKey: ZXCCCOLNYALEMD-FREGXXQWSA-N
• XLogP: 6.28
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.11
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)-2-[(2S)-2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)-2-[(2S)-2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate (CID 90859541) is tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)-2-[(2S)-2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)-2-[(2S)-2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)-2-[(2S)-2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c(Br)cnc3c2CCc2cc(Cl)ccc2C3)C[C@@H]1C(=O)N1CCCC[C@H]1CCn1ccnc1.

What is the InChIKey of tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)-2-[(2S)-2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate?

The InChIKey is ZXCCCOLNYALEMD-FREGXXQWSA-N. The full InChI is InChI=1S/C34H42BrClN6O3/c1-34(2,3)45-33(44)42-17-16-40(21-30(42)32(43)41-13-5-4-6-26(41)11-14-39-15-12-37-22-39)31-27-10-8-23-18-25(36)9-7-24(23)19-29(27)38-20-28(31)35/h7,9,12,15,18,20,22,26,30H,4-6,8,10-11,13-14,16-17,19,21H2,1-3H3/t26-,30+/m0/s1.

What are the key properties of tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)-2-[(2S)-2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate?

tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)-2-[(2S)-2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 698.11 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-7-yl)-2-[(2S)-2-(2-imidazol-1-ylethyl)piperidine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 90859541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).