propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

C32H39ClN6O4 — CID 142277723

About propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (PubChem CID 142277723) has the molecular formula C32H39ClN6O4 and a molecular weight of 607.16 g/mol. Its IUPAC name is propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
• PubChem CID: 142277723
• Molecular Formula: C32H39ClN6O4
• Molecular Weight: 607.16 g/mol
• Exact Mass: 606.27
• IUPAC Name: propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
• SMILES: CC(C)OC(=O)NC(C1=Cc2cccnc2[C@](C)(N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
• InChI: InChI=1S/C32H39ClN6O4/c1-20(2)42-30(40)36-28(27-18-34-19-37(27)6)25-16-22-8-7-11-35-29(22)32(5,26-10-9-23(33)17-24(25)26)39-14-12-38(13-15-39)31(41)43-21(3)4/h7-11,16-21,28H,12-15H2,1-6H3,(H,36,40)/t28?,32-/m1/s1
• InChIKey: RUTBEXOISPZPMU-VCHQGTEKSA-N
• XLogP: 5.62
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.16
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 142277723) is propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is CC(C)OC(=O)NC(C1=Cc2cccnc2[C@](C)(N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.

What is the InChIKey of propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?

The InChIKey is RUTBEXOISPZPMU-VCHQGTEKSA-N. The full InChI is InChI=1S/C32H39ClN6O4/c1-20(2)42-30(40)36-28(27-18-34-19-37(27)6)25-16-22-8-7-11-35-29(22)32(5,26-10-9-23(33)17-24(25)26)39-14-12-38(13-15-39)31(41)43-21(3)4/h7-11,16-21,28H,12-15H2,1-6H3,(H,36,40)/t28?,32-/m1/s1.

What are the key properties of propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?

propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate has a molecular weight of 607.16 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(2R)-13-chloro-2-methyl-10-[(3-methylimidazol-4-yl)-(propan-2-yloxycarbonylamino)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142277723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).