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

C32H40ClN7O3 — CID 10416232

About propan-2-yl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-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 10416232) has the molecular formula C32H40ClN7O3 and a molecular weight of 606.17 g/mol. Its IUPAC name is propan-2-yl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-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: 10416232
• Molecular Formula: C32H40ClN7O3
• Molecular Weight: 606.17 g/mol
• Exact Mass: 605.29
• IUPAC Name: propan-2-yl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-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)N1CCN([C@H]2c3ccc(Cl)cc3C(C(NC(=O)NC(C)(C)C)c3cncn3C)=Cc3cccnc32)CC1
• InChI: InChI=1S/C32H40ClN7O3/c1-20(2)43-31(42)40-14-12-39(13-15-40)29-23-10-9-22(33)17-24(23)25(16-21-8-7-11-35-27(21)29)28(26-18-34-19-38(26)6)36-30(41)37-32(3,4)5/h7-11,16-20,28-29H,12-15H2,1-6H3,(H2,36,37,41)/t28?,29-/m0/s1
• InChIKey: VIFLVNRYFCBKNH-XIJSCUBXSA-N
• XLogP: 5.41
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.17
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 10416232) is propan-2-yl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-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)N1CCN([C@H]2c3ccc(Cl)cc3C(C(NC(=O)NC(C)(C)C)c3cncn3C)=Cc3cccnc32)CC1.

What is the InChIKey of propan-2-yl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-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 VIFLVNRYFCBKNH-XIJSCUBXSA-N. The full InChI is InChI=1S/C32H40ClN7O3/c1-20(2)43-31(42)40-14-12-39(13-15-40)29-23-10-9-22(33)17-24(23)25(16-21-8-7-11-35-27(21)29)28(26-18-34-19-38(26)6)36-30(41)37-32(3,4)5/h7-11,16-20,28-29H,12-15H2,1-6H3,(H2,36,37,41)/t28?,29-/m0/s1.

What are the key properties of propan-2-yl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-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)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-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 606.17 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[(2S)-10-[(tert-butylcarbamoylamino)-(3-methylimidazol-4-yl)methyl]-13-chloro-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 10416232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).