1-(1-benzyl-2H-pyridin-4-yl)-4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-2H-pyrrole-3-carboxamide

C29H31N3O3 — CID 122678366

IUPAC1-(1-benzyl-2H-pyridin-4-yl)-4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-2H-pyrrole-3-carboxamide
SMILESO=C(NC1CCC(c2ccccc2)CC1)C1=C(O)C(=O)N(C2=CCN(Cc3ccccc3)C=C2)C1
InChIInChI=1S/C29H31N3O3/c33-27-26(28(34)30-24-13-11-23(12-14-24)22-9-5-2-6-10-22)20-32(29(27)35)25-15-17-31(18-16-25)19-21-7-3-1-4-8-21/h1-10,15-17,23-24,33H,11-14,18-20H2,(H,30,34)
InChIKeyQAMAWQAJRSHUJT-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.40
Rot. Bonds6

About 1-(1-benzyl-2H-pyridin-4-yl)-4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-2H-pyrrole-3-carboxamide

1-(1-benzyl-2H-pyridin-4-yl)-4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-2H-pyrrole-3-carboxamide (PubChem CID 122678366) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 1-(1-benzyl-2H-pyridin-4-yl)-4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(1-benzyl-2H-pyridin-4-yl)-4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-2H-pyrrole-3-carboxamide
PubChem CID122678366
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name1-(1-benzyl-2H-pyridin-4-yl)-4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-2H-pyrrole-3-carboxamide
SMILESO=C(NC1CCC(c2ccccc2)CC1)C1=C(O)C(=O)N(C2=CCN(Cc3ccccc3)C=C2)C1
InChIInChI=1S/C29H31N3O3/c33-27-26(28(34)30-24-13-11-23(12-14-24)22-9-5-2-6-10-22)20-32(29(27)35)25-15-17-31(18-16-25)19-21-7-3-1-4-8-21/h1-10,15-17,23-24,33H,11-14,18-20H2,(H,30,34)
InChIKeyQAMAWQAJRSHUJT-UHFFFAOYSA-N
XLogP4.40
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2H-pyridin-4-yl)-4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-2H-pyrrole-3-carboxamide?
The IUPAC name of 1-(1-benzyl-2H-pyridin-4-yl)-4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-2H-pyrrole-3-carboxamide (CID 122678366) is 1-(1-benzyl-2H-pyridin-4-yl)-4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-2H-pyrrole-3-carboxamide.
What is the SMILES notation for 1-(1-benzyl-2H-pyridin-4-yl)-4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-2H-pyrrole-3-carboxamide?
The canonical SMILES for 1-(1-benzyl-2H-pyridin-4-yl)-4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-2H-pyrrole-3-carboxamide is O=C(NC1CCC(c2ccccc2)CC1)C1=C(O)C(=O)N(C2=CCN(Cc3ccccc3)C=C2)C1.
What is the InChIKey of 1-(1-benzyl-2H-pyridin-4-yl)-4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-2H-pyrrole-3-carboxamide?
The InChIKey is QAMAWQAJRSHUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c33-27-26(28(34)30-24-13-11-23(12-14-24)22-9-5-2-6-10-22)20-32(29(27)35)25-15-17-31(18-16-25)19-21-7-3-1-4-8-21/h1-10,15-17,23-24,33H,11-14,18-20H2,(H,30,34).
What are the key properties of 1-(1-benzyl-2H-pyridin-4-yl)-4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-2H-pyrrole-3-carboxamide?
1-(1-benzyl-2H-pyridin-4-yl)-4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-2H-pyrrole-3-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2H-pyridin-4-yl)-4-hydroxy-5-oxo-N-(4-phenylcyclohexyl)-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 122678366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).