(4-nitrophenyl)methyl N-[1-[[1-(cyclohexanecarbonyl)-4-hydroxy-2-iodo-4-phenylpyrrolidin-3-yl]methyl]-2-iodopiperidin-4-yl]-N-prop-2-enylcarbamate

C34H42I2N4O6 — CID 69342085

IUPAC(4-nitrophenyl)methyl N-[1-[[1-(cyclohexanecarbonyl)-4-hydroxy-2-iodo-4-phenylpyrrolidin-3-yl]methyl]-2-iodopiperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2C(I)N(C(=O)C3CCCCC3)CC2(O)c2ccccc2)C(I)C1
InChIInChI=1S/C34H42I2N4O6/c1-2-18-38(33(42)46-22-24-13-15-27(16-14-24)40(44)45)28-17-19-37(30(35)20-28)21-29-31(36)39(32(41)25-9-5-3-6-10-25)23-34(29,43)26-11-7-4-8-12-26/h2,4,7-8,11-16,25,28-31,43H,1,3,5-6,9-10,17-23H2
InChIKeyLZDMIBMRHGXLTC-UHFFFAOYSA-N
MW856.54 g/mol
LogP6.63
Rot. Bonds10

About (4-nitrophenyl)methyl N-[1-[[1-(cyclohexanecarbonyl)-4-hydroxy-2-iodo-4-phenylpyrrolidin-3-yl]methyl]-2-iodopiperidin-4-yl]-N-prop-2-enylcarbamate

(4-nitrophenyl)methyl N-[1-[[1-(cyclohexanecarbonyl)-4-hydroxy-2-iodo-4-phenylpyrrolidin-3-yl]methyl]-2-iodopiperidin-4-yl]-N-prop-2-enylcarbamate (PubChem CID 69342085) has the molecular formula C34H42I2N4O6 and a molecular weight of 856.54 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[1-[[1-(cyclohexanecarbonyl)-4-hydroxy-2-iodo-4-phenylpyrrolidin-3-yl]methyl]-2-iodopiperidin-4-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[1-[[1-(cyclohexanecarbonyl)-4-hydroxy-2-iodo-4-phenylpyrrolidin-3-yl]methyl]-2-iodopiperidin-4-yl]-N-prop-2-enylcarbamate
PubChem CID69342085
Molecular FormulaC34H42I2N4O6
Molecular Weight856.54 g/mol
Exact Mass856.12
IUPAC Name(4-nitrophenyl)methyl N-[1-[[1-(cyclohexanecarbonyl)-4-hydroxy-2-iodo-4-phenylpyrrolidin-3-yl]methyl]-2-iodopiperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2C(I)N(C(=O)C3CCCCC3)CC2(O)c2ccccc2)C(I)C1
InChIInChI=1S/C34H42I2N4O6/c1-2-18-38(33(42)46-22-24-13-15-27(16-14-24)40(44)45)28-17-19-37(30(35)20-28)21-29-31(36)39(32(41)25-9-5-3-6-10-25)23-34(29,43)26-11-7-4-8-12-26/h2,4,7-8,11-16,25,28-31,43H,1,3,5-6,9-10,17-23H2
InChIKeyLZDMIBMRHGXLTC-UHFFFAOYSA-N
XLogP6.63
TPSA116.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.54
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[1-[[1-(cyclohexanecarbonyl)-4-hydroxy-2-iodo-4-phenylpyrrolidin-3-yl]methyl]-2-iodopiperidin-4-yl]-N-prop-2-enylcarbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[1-[[1-(cyclohexanecarbonyl)-4-hydroxy-2-iodo-4-phenylpyrrolidin-3-yl]methyl]-2-iodopiperidin-4-yl]-N-prop-2-enylcarbamate (CID 69342085) is (4-nitrophenyl)methyl N-[1-[[1-(cyclohexanecarbonyl)-4-hydroxy-2-iodo-4-phenylpyrrolidin-3-yl]methyl]-2-iodopiperidin-4-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[1-[[1-(cyclohexanecarbonyl)-4-hydroxy-2-iodo-4-phenylpyrrolidin-3-yl]methyl]-2-iodopiperidin-4-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[1-[[1-(cyclohexanecarbonyl)-4-hydroxy-2-iodo-4-phenylpyrrolidin-3-yl]methyl]-2-iodopiperidin-4-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CC2C(I)N(C(=O)C3CCCCC3)CC2(O)c2ccccc2)C(I)C1.
What is the InChIKey of (4-nitrophenyl)methyl N-[1-[[1-(cyclohexanecarbonyl)-4-hydroxy-2-iodo-4-phenylpyrrolidin-3-yl]methyl]-2-iodopiperidin-4-yl]-N-prop-2-enylcarbamate?
The InChIKey is LZDMIBMRHGXLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42I2N4O6/c1-2-18-38(33(42)46-22-24-13-15-27(16-14-24)40(44)45)28-17-19-37(30(35)20-28)21-29-31(36)39(32(41)25-9-5-3-6-10-25)23-34(29,43)26-11-7-4-8-12-26/h2,4,7-8,11-16,25,28-31,43H,1,3,5-6,9-10,17-23H2.
What are the key properties of (4-nitrophenyl)methyl N-[1-[[1-(cyclohexanecarbonyl)-4-hydroxy-2-iodo-4-phenylpyrrolidin-3-yl]methyl]-2-iodopiperidin-4-yl]-N-prop-2-enylcarbamate?
(4-nitrophenyl)methyl N-[1-[[1-(cyclohexanecarbonyl)-4-hydroxy-2-iodo-4-phenylpyrrolidin-3-yl]methyl]-2-iodopiperidin-4-yl]-N-prop-2-enylcarbamate has a molecular weight of 856.54 g/mol, XLogP of 6.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[1-[[1-(cyclohexanecarbonyl)-4-hydroxy-2-iodo-4-phenylpyrrolidin-3-yl]methyl]-2-iodopiperidin-4-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 69342085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).