(4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

C30H40N4O6S — CID 18372797

IUPAC(4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CC(N(C)S(C)(=O)=O)CC2c2ccccc2)CC1
InChIInChI=1S/C30H40N4O6S/c1-4-16-33(30(35)40-22-23-10-12-27(13-11-23)34(36)37)26-14-17-32(18-15-26)21-25-19-28(31(2)41(3,38)39)20-29(25)24-8-6-5-7-9-24/h4-13,25-26,28-29H,1,14-22H2,2-3H3
InChIKeyLQJFGQPOABIOAT-UHFFFAOYSA-N
MW584.74 g/mol
LogP4.64
Rot. Bonds11

About (4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

(4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (PubChem CID 18372797) has the molecular formula C30H40N4O6S and a molecular weight of 584.74 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
PubChem CID18372797
Molecular FormulaC30H40N4O6S
Molecular Weight584.74 g/mol
Exact Mass584.27
IUPAC Name(4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CC(N(C)S(C)(=O)=O)CC2c2ccccc2)CC1
InChIInChI=1S/C30H40N4O6S/c1-4-16-33(30(35)40-22-23-10-12-27(13-11-23)34(36)37)26-14-17-32(18-15-26)21-25-19-28(31(2)41(3,38)39)20-29(25)24-8-6-5-7-9-24/h4-13,25-26,28-29H,1,14-22H2,2-3H3
InChIKeyLQJFGQPOABIOAT-UHFFFAOYSA-N
XLogP4.64
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.74
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(4-nitrophenyl)methyl N-[1-[[4-[methyl-(2-phenylacetyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18372805
2-[2-methylpropyl-[3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]amino]acetic acid;dihydrochloride
CID 70157486
benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 18345148
3-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]methyl]butanoic acid
CID 142033721
3-cyclobutyl-2-[(3S,4S)-3-[[4-[(4-methylphenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]-4-phenylcyclopentyl]propanoic acid
CID 59032736
(4-nitrophenyl)methyl N-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate;hydrochloride
CID 70153236
benzene;2-cyclohexyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 142033194
5-methyl-7-[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]-5-phenylheptanoic acid
CID 22894051
[4-(hydroperoxyamino)phenyl]methyl N-[1-[(4-benzamido-2-phenylcyclopentyl)methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 18345135
(4-nitrophenyl)methyl N-[1-[(E)-3-methyl-3-phenylhept-5-enyl]piperidin-4-yl]-N-prop-2-enylcarbamate
CID 22894027
benzyl N-ethyl-N-[1-[[4-[methylsulfonyl-(3,3,5-trimethylcyclohexyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate
CID 18345168
4-methyl-2-[[(3R)-3-[[4-[(4-nitrophenyl)methoxycarbonyl-prop-2-enylamino]piperidin-1-yl]methyl]cyclopentyl]amino]pentanoic acid;prop-1-ene
CID 142033192

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (CID 18372797) is (4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2CC(N(C)S(C)(=O)=O)CC2c2ccccc2)CC1.
What is the InChIKey of (4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The InChIKey is LQJFGQPOABIOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6S/c1-4-16-33(30(35)40-22-23-10-12-27(13-11-23)34(36)37)26-14-17-32(18-15-26)21-25-19-28(31(2)41(3,38)39)20-29(25)24-8-6-5-7-9-24/h4-13,25-26,28-29H,1,14-22H2,2-3H3.
What are the key properties of (4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
(4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate has a molecular weight of 584.74 g/mol, XLogP of 4.64, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[1-[[4-[methyl(methylsulfonyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 18372797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).