propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate

C37H43ClN6O3 — CID 142002563

About propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate

propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate (PubChem CID 142002563) has the molecular formula C37H43ClN6O3 and a molecular weight of 655.24 g/mol. Its IUPAC name is propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
• PubChem CID: 142002563
• Molecular Formula: C37H43ClN6O3
• Molecular Weight: 655.24 g/mol
• Exact Mass: 654.31
• IUPAC Name: propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
• SMILES: Cc1cn(CCCN(Cc2ccccc2)C(=O)C2CN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CCN2C(=O)OC(C)C)cn1
• InChI: InChI=1S/C37H43ClN6O3/c1-26(2)47-37(46)44-20-19-42(35-32-15-14-31(38)21-30(32)13-12-29-11-7-16-39-34(29)35)24-33(44)36(45)43(23-28-9-5-4-6-10-28)18-8-17-41-22-27(3)40-25-41/h4-7,9-11,14-16,21-22,25-26,33,35H,8,12-13,17-20,23-24H2,1-3H3/t33?,35-/m1/s1
• InChIKey: UJCJARYNDWVZBI-PWXSHKNQSA-N
• XLogP: 6.08
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.24
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate?

The IUPAC name of propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate (CID 142002563) is propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate?

The canonical SMILES for propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate is Cc1cn(CCCN(Cc2ccccc2)C(=O)C2CN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CCN2C(=O)OC(C)C)cn1.

What is the InChIKey of propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate?

The InChIKey is UJCJARYNDWVZBI-PWXSHKNQSA-N. The full InChI is InChI=1S/C37H43ClN6O3/c1-26(2)47-37(46)44-20-19-42(35-32-15-14-31(38)21-30(32)13-12-29-11-7-16-39-34(29)35)24-33(44)36(45)43(23-28-9-5-4-6-10-28)18-8-17-41-22-27(3)40-25-41/h4-7,9-11,14-16,21-22,25-26,33,35H,8,12-13,17-20,23-24H2,1-3H3/t33?,35-/m1/s1.

What are the key properties of propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate?

propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate has a molecular weight of 655.24 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142002563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).