(2R)-N-benzyl-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(1H-imidazol-5-yl)propyl]piperazine-2-carboxamide;tert-butyl (2R)-2-[benzyl-[3-(1-methylimidazol-4-yl)propyl]carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate

C70H78Br2Cl2N12O4 — CID 91360679

About (2R)-N-benzyl-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(1H-imidazol-5-yl)propyl]piperazine-2-carboxamide;tert-butyl (2R)-2-[benzyl-[3-(1-methylimidazol-4-yl)propyl]carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate

(2R)-N-benzyl-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(1H-imidazol-5-yl)propyl]piperazine-2-carboxamide;tert-butyl (2R)-2-[benzyl-[3-(1-methylimidazol-4-yl)propyl]carbamoyl]-4-(6-bromo-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 91360679) has the molecular formula C70H78Br2Cl2N12O4 and a molecular weight of 1382.19 g/mol. Its IUPAC name is (2R)-N-benzyl-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(1H-imidazol-5-yl)propyl]piperazine-2-carboxamide;tert-butyl (2R)-2-[benzyl-[3-(1-methylimidazol-4-yl)propyl]carbamoyl]-4-(6-bromo-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: (2R)-N-benzyl-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(1H-imidazol-5-yl)propyl]piperazine-2-carboxamide;tert-butyl (2R)-2-[benzyl-[3-(1-methylimidazol-4-yl)propyl]carbamoyl]-4-(6-bromo-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: 91360679
• Molecular Formula: C70H78Br2Cl2N12O4
• Molecular Weight: 1382.19 g/mol
• Exact Mass: 1378.40
• IUPAC Name: (2R)-N-benzyl-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(1H-imidazol-5-yl)propyl]piperazine-2-carboxamide;tert-butyl (2R)-2-[benzyl-[3-(1-methylimidazol-4-yl)propyl]carbamoyl]-4-(6-bromo-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: Cn1cnc(CCCN(Cc2ccccc2)C(=O)[C@H]2CN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)OC(C)(C)C)c1.O=C([C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1)N(CCCc1cnc[nH]1)Cc1ccccc1
• InChI: InChI=1S/C38H44BrClN6O3.C32H34BrClN6O/c1-38(2,3)49-37(48)46-18-17-44(35-32-15-14-30(40)20-27(32)12-13-28-19-29(39)21-41-34(28)35)24-33(46)36(47)45(22-26-9-6-5-7-10-26)16-8-11-31-23-43(4)25-42-31;33-25-15-24-9-8-23-16-26(34)10-11-28(23)31(30(24)37-17-25)39-14-12-36-29(20-39)32(41)40(19-22-5-2-1-3-6-22)13-4-7-27-18-35-21-38-27/h5-7,9-10,14-15,19-21,23,25,33,35H,8,11-13,16-18,22,24H2,1-4H3;1-3,5-6,10-11,15-18,21,29,31,36H,4,7-9,12-14,19-20H2,(H,35,38)/t33-,35?;29-,31?/m11/s1
• InChIKey: DARXGLYNOMDAIC-IXKSISJOSA-N
• XLogP: 12.35
• TPSA: 160.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.19
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(1H-imidazol-5-yl)propyl]piperazine-2-carboxamide;tert-butyl (2R)-2-[benzyl-[3-(1-methylimidazol-4-yl)propyl]carbamoyl]-4-(6-bromo-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 (2R)-N-benzyl-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(1H-imidazol-5-yl)propyl]piperazine-2-carboxamide;tert-butyl (2R)-2-[benzyl-[3-(1-methylimidazol-4-yl)propyl]carbamoyl]-4-(6-bromo-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 91360679) is (2R)-N-benzyl-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(1H-imidazol-5-yl)propyl]piperazine-2-carboxamide;tert-butyl (2R)-2-[benzyl-[3-(1-methylimidazol-4-yl)propyl]carbamoyl]-4-(6-bromo-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 (2R)-N-benzyl-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(1H-imidazol-5-yl)propyl]piperazine-2-carboxamide;tert-butyl (2R)-2-[benzyl-[3-(1-methylimidazol-4-yl)propyl]carbamoyl]-4-(6-bromo-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 (2R)-N-benzyl-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(1H-imidazol-5-yl)propyl]piperazine-2-carboxamide;tert-butyl (2R)-2-[benzyl-[3-(1-methylimidazol-4-yl)propyl]carbamoyl]-4-(6-bromo-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 Cn1cnc(CCCN(Cc2ccccc2)C(=O)[C@H]2CN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)OC(C)(C)C)c1.O=C([C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1)N(CCCc1cnc[nH]1)Cc1ccccc1.

What is the InChIKey of (2R)-N-benzyl-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(1H-imidazol-5-yl)propyl]piperazine-2-carboxamide;tert-butyl (2R)-2-[benzyl-[3-(1-methylimidazol-4-yl)propyl]carbamoyl]-4-(6-bromo-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 DARXGLYNOMDAIC-IXKSISJOSA-N. The full InChI is InChI=1S/C38H44BrClN6O3.C32H34BrClN6O/c1-38(2,3)49-37(48)46-18-17-44(35-32-15-14-30(40)20-27(32)12-13-28-19-29(39)21-41-34(28)35)24-33(46)36(47)45(22-26-9-6-5-7-10-26)16-8-11-31-23-43(4)25-42-31;33-25-15-24-9-8-23-16-26(34)10-11-28(23)31(30(24)37-17-25)39-14-12-36-29(20-39)32(41)40(19-22-5-2-1-3-6-22)13-4-7-27-18-35-21-38-27/h5-7,9-10,14-15,19-21,23,25,33,35H,8,11-13,16-18,22,24H2,1-4H3;1-3,5-6,10-11,15-18,21,29,31,36H,4,7-9,12-14,19-20H2,(H,35,38)/t33-,35?;29-,31?/m11/s1.

What are the key properties of (2R)-N-benzyl-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(1H-imidazol-5-yl)propyl]piperazine-2-carboxamide;tert-butyl (2R)-2-[benzyl-[3-(1-methylimidazol-4-yl)propyl]carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

(2R)-N-benzyl-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(1H-imidazol-5-yl)propyl]piperazine-2-carboxamide;tert-butyl (2R)-2-[benzyl-[3-(1-methylimidazol-4-yl)propyl]carbamoyl]-4-(6-bromo-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 1382.19 g/mol, XLogP of 12.35, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-benzyl-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-[3-(1H-imidazol-5-yl)propyl]piperazine-2-carboxamide;tert-butyl (2R)-2-[benzyl-[3-(1-methylimidazol-4-yl)propyl]carbamoyl]-4-(6-bromo-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 91360679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).