propan-2-yl N-[[13-chloro-2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]carbamate

C32H41ClN6O4 — CID 142277776

About propan-2-yl N-[[13-chloro-2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]carbamate

propan-2-yl N-[[13-chloro-2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]carbamate (PubChem CID 142277776) has the molecular formula C32H41ClN6O4 and a molecular weight of 609.17 g/mol. Its IUPAC name is propan-2-yl N-[[13-chloro-2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[[13-chloro-2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]carbamate
• PubChem CID: 142277776
• Molecular Formula: C32H41ClN6O4
• Molecular Weight: 609.17 g/mol
• Exact Mass: 608.29
• IUPAC Name: propan-2-yl N-[[13-chloro-2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]carbamate
• SMILES: CC(C)OC(=O)NC(C1=Cc2cccnc2C(N2CCN(C(O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C
• InChI: InChI=1S/C32H41ClN6O4/c1-20(2)42-30(40)36-28(26-18-34-19-37(26)6)25-16-21-8-7-11-35-27(21)29(23-10-9-22(33)17-24(23)25)38-12-14-39(15-13-38)31(41)43-32(3,4)5/h7-11,16-20,28-29,31,41H,12-15H2,1-6H3,(H,36,40)
• InChIKey: JYDIPNZZXBEYAW-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 104.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.17
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[[13-chloro-2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]carbamate?

The IUPAC name of propan-2-yl N-[[13-chloro-2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]carbamate (CID 142277776) is propan-2-yl N-[[13-chloro-2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]carbamate.

What is the SMILES notation for propan-2-yl N-[[13-chloro-2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]carbamate?

The canonical SMILES for propan-2-yl N-[[13-chloro-2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]carbamate is CC(C)OC(=O)NC(C1=Cc2cccnc2C(N2CCN(C(O)OC(C)(C)C)CC2)c2ccc(Cl)cc21)c1cncn1C.

What is the InChIKey of propan-2-yl N-[[13-chloro-2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]carbamate?

The InChIKey is JYDIPNZZXBEYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN6O4/c1-20(2)42-30(40)36-28(26-18-34-19-37(26)6)25-16-21-8-7-11-35-27(21)29(23-10-9-22(33)17-24(23)25)38-12-14-39(15-13-38)31(41)43-32(3,4)5/h7-11,16-20,28-29,31,41H,12-15H2,1-6H3,(H,36,40).

What are the key properties of propan-2-yl N-[[13-chloro-2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]carbamate?

propan-2-yl N-[[13-chloro-2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]carbamate has a molecular weight of 609.17 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[[13-chloro-2-[4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]piperazin-1-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl]-(3-methylimidazol-4-yl)methyl]carbamate is sourced from PubChem (CID 142277776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).