molecular hydrogen;propan-2-yl N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]carbamate

C30H33NO5 — CID 159873591

About molecular hydrogen;propan-2-yl N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]carbamate

molecular hydrogen;propan-2-yl N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]carbamate (PubChem CID 159873591) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is molecular hydrogen;propan-2-yl N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: molecular hydrogen;propan-2-yl N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]carbamate
• PubChem CID: 159873591
• Molecular Formula: C30H33NO5
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.24
• IUPAC Name: molecular hydrogen;propan-2-yl N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]carbamate
• SMILES: Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CNC(=O)OC(C)C)cc1.[H][H]
• InChI: InChI=1S/C30H31NO5.H2/c1-19(2)36-29(33)31-17-21-6-8-23(9-7-21)25-14-22(5-4-20(25)3)15-28(32)30(12-13-30)24-10-11-26-27(16-24)35-18-34-26;/h4-11,14,16,19H,12-13,15,17-18H2,1-3H3,(H,31,33);1H
• InChIKey: NSPTYJOORYTRBN-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;propan-2-yl N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]carbamate?

The IUPAC name of molecular hydrogen;propan-2-yl N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]carbamate (CID 159873591) is molecular hydrogen;propan-2-yl N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]carbamate.

What is the SMILES notation for molecular hydrogen;propan-2-yl N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]carbamate?

The canonical SMILES for molecular hydrogen;propan-2-yl N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]carbamate is Cc1ccc(CC(=O)C2(c3ccc4c(c3)OCO4)CC2)cc1-c1ccc(CNC(=O)OC(C)C)cc1.[H][H].

What is the InChIKey of molecular hydrogen;propan-2-yl N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]carbamate?

The InChIKey is NSPTYJOORYTRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5.H2/c1-19(2)36-29(33)31-17-21-6-8-23(9-7-21)25-14-22(5-4-20(25)3)15-28(32)30(12-13-30)24-10-11-26-27(16-24)35-18-34-26;/h4-11,14,16,19H,12-13,15,17-18H2,1-3H3,(H,31,33);1H.

What are the key properties of molecular hydrogen;propan-2-yl N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]carbamate?

molecular hydrogen;propan-2-yl N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]carbamate has a molecular weight of 487.60 g/mol, XLogP of 6.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;propan-2-yl N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-2-methylphenyl]phenyl]methyl]carbamate is sourced from PubChem (CID 159873591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).