(4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate

C32H44N4O6 — CID 89231015

About (4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate

(4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate (PubChem CID 89231015) has the molecular formula C32H44N4O6 and a molecular weight of 580.73 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate
• PubChem CID: 89231015
• Molecular Formula: C32H44N4O6
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.33
• IUPAC Name: (4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate
• SMILES: C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(O)(CCNC(=O)C(C)(C)C)c2ccccc2)CC1
• InChI: InChI=1S/C32H44N4O6/c1-5-20-35(30(38)42-24-25-11-13-28(14-12-25)36(40)41)27-15-21-34(22-16-27)23-18-32(39,26-9-7-6-8-10-26)17-19-33-29(37)31(2,3)4/h5-14,27,39H,1,15-24H2,2-4H3,(H,33,37)
• InChIKey: VNSUQAFOPLQZJW-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 125.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

The IUPAC name of (4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate (CID 89231015) is (4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

What is the SMILES notation for (4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

The canonical SMILES for (4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(O)(CCNC(=O)C(C)(C)C)c2ccccc2)CC1.

What is the InChIKey of (4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

The InChIKey is VNSUQAFOPLQZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O6/c1-5-20-35(30(38)42-24-25-11-13-28(14-12-25)36(40)41)27-15-21-34(22-16-27)23-18-32(39,26-9-7-6-8-10-26)17-19-33-29(37)31(2,3)4/h5-14,27,39H,1,15-24H2,2-4H3,(H,33,37).

What are the key properties of (4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate?

(4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate has a molecular weight of 580.73 g/mol, XLogP of 5.01, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl N-[1-[5-(2,2-dimethylpropanoylamino)-3-hydroxy-3-phenylpentyl]piperidin-4-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 89231015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).