(4-nitrophenyl)methyl N-[1-[[(3R,4S)-4-hydroxy-1-(3-iodobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

C34H37IN4O6 — CID 16728022

IUPAC(4-nitrophenyl)methyl N-[1-[[(3R,4S)-4-hydroxy-1-(3-iodobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H]2CN(C(=O)c3cccc(I)c3)C[C@@]2(O)c2ccccc2)CC1
InChIInChI=1S/C34H37IN4O6/c1-2-17-38(33(41)45-23-25-11-13-31(14-12-25)39(43)44)30-15-18-36(19-16-30)21-28-22-37(32(40)26-7-6-10-29(35)20-26)24-34(28,42)27-8-4-3-5-9-27/h2-14,20,28,30,42H,1,15-19,21-24H2/t28-,34-/m1/s1
InChIKeyJZLHRDGJIHUHOL-XQJOSWFISA-N
MW724.60 g/mol
LogP5.45
Rot. Bonds10

About (4-nitrophenyl)methyl N-[1-[[(3R,4S)-4-hydroxy-1-(3-iodobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate

(4-nitrophenyl)methyl N-[1-[[(3R,4S)-4-hydroxy-1-(3-iodobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (PubChem CID 16728022) has the molecular formula C34H37IN4O6 and a molecular weight of 724.60 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[1-[[(3R,4S)-4-hydroxy-1-(3-iodobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[1-[[(3R,4S)-4-hydroxy-1-(3-iodobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
PubChem CID16728022
Molecular FormulaC34H37IN4O6
Molecular Weight724.60 g/mol
Exact Mass724.18
IUPAC Name(4-nitrophenyl)methyl N-[1-[[(3R,4S)-4-hydroxy-1-(3-iodobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H]2CN(C(=O)c3cccc(I)c3)C[C@@]2(O)c2ccccc2)CC1
InChIInChI=1S/C34H37IN4O6/c1-2-17-38(33(41)45-23-25-11-13-31(14-12-25)39(43)44)30-15-18-36(19-16-30)21-28-22-37(32(40)26-7-6-10-29(35)20-26)24-34(28,42)27-8-4-3-5-9-27/h2-14,20,28,30,42H,1,15-19,21-24H2/t28-,34-/m1/s1
InChIKeyJZLHRDGJIHUHOL-XQJOSWFISA-N
XLogP5.45
TPSA116.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.60
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[1-[[(3R,4S)-4-hydroxy-1-(3-iodobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[1-[[(3R,4S)-4-hydroxy-1-(3-iodobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate (CID 16728022) is (4-nitrophenyl)methyl N-[1-[[(3R,4S)-4-hydroxy-1-(3-iodobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[1-[[(3R,4S)-4-hydroxy-1-(3-iodobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[1-[[(3R,4S)-4-hydroxy-1-(3-iodobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(C[C@@H]2CN(C(=O)c3cccc(I)c3)C[C@@]2(O)c2ccccc2)CC1.
What is the InChIKey of (4-nitrophenyl)methyl N-[1-[[(3R,4S)-4-hydroxy-1-(3-iodobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
The InChIKey is JZLHRDGJIHUHOL-XQJOSWFISA-N. The full InChI is InChI=1S/C34H37IN4O6/c1-2-17-38(33(41)45-23-25-11-13-31(14-12-25)39(43)44)30-15-18-36(19-16-30)21-28-22-37(32(40)26-7-6-10-29(35)20-26)24-34(28,42)27-8-4-3-5-9-27/h2-14,20,28,30,42H,1,15-19,21-24H2/t28-,34-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl N-[1-[[(3R,4S)-4-hydroxy-1-(3-iodobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate?
(4-nitrophenyl)methyl N-[1-[[(3R,4S)-4-hydroxy-1-(3-iodobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate has a molecular weight of 724.60 g/mol, XLogP of 5.45, 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-[[(3R,4S)-4-hydroxy-1-(3-iodobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]piperidin-4-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 16728022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).