propan-2-yl 4-[(2S)-13-chloro-10-[(S)-(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

C31H37ClN6O4 — CID 10257887

About propan-2-yl 4-[(2S)-13-chloro-10-[(S)-(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-[(2S)-13-chloro-10-[(S)-(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 10257887) has the molecular formula C31H37ClN6O4 and a molecular weight of 593.13 g/mol. Its IUPAC name is propan-2-yl 4-[(2S)-13-chloro-10-[(S)-(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-[(2S)-13-chloro-10-[(S)-(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: 10257887
• Molecular Formula: C31H37ClN6O4
• Molecular Weight: 593.13 g/mol
• Exact Mass: 592.26
• IUPAC Name: propan-2-yl 4-[(2S)-13-chloro-10-[(S)-(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)N[C@@H](C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
• InChI: InChI=1S/C31H37ClN6O4/c1-19(2)41-30(39)35-28(26-17-33-18-36(26)5)25-15-21-7-6-10-34-27(21)29(23-9-8-22(32)16-24(23)25)37-11-13-38(14-12-37)31(40)42-20(3)4/h6-10,15-20,28-29H,11-14H2,1-5H3,(H,35,39)/t28-,29-/m0/s1
• InChIKey: NNJMYMROVJOAAM-VMPREFPWSA-N
• XLogP: 5.45
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.13
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2S)-13-chloro-10-[(S)-(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-[(2S)-13-chloro-10-[(S)-(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 10257887) is propan-2-yl 4-[(2S)-13-chloro-10-[(S)-(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-[(2S)-13-chloro-10-[(S)-(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-[(2S)-13-chloro-10-[(S)-(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)N[C@@H](C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.

What is the InChIKey of propan-2-yl 4-[(2S)-13-chloro-10-[(S)-(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 NNJMYMROVJOAAM-VMPREFPWSA-N. The full InChI is InChI=1S/C31H37ClN6O4/c1-19(2)41-30(39)35-28(26-17-33-18-36(26)5)25-15-21-7-6-10-34-27(21)29(23-9-8-22(32)16-24(23)25)37-11-13-38(14-12-37)31(40)42-20(3)4/h6-10,15-20,28-29H,11-14H2,1-5H3,(H,35,39)/t28-,29-/m0/s1.

What are the key properties of propan-2-yl 4-[(2S)-13-chloro-10-[(S)-(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-[(2S)-13-chloro-10-[(S)-(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 593.13 g/mol, XLogP of 5.45, 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-[(2S)-13-chloro-10-[(S)-(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 10257887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).