N-[(E)-[(1R)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide

C32H33N3O4 — CID 98558570

About N-[(E)-[(1R)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide

N-[(E)-[(1R)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide (PubChem CID 98558570) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is N-[(E)-[(1R)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(E)-[(1R)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide
• PubChem CID: 98558570
• Molecular Formula: C32H33N3O4
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.25
• IUPAC Name: N-[(E)-[(1R)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)N/N=C(/CCN1CCCC1)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
• InChI: InChI=1S/C32H33N3O4/c36-29(21-23-11-3-1-4-12-23)34-33-25(17-20-35-18-9-10-19-35)22-27(24-13-5-2-6-14-24)30-31(37)26-15-7-8-16-28(26)39-32(30)38/h1-8,11-16,27,37H,9-10,17-22H2,(H,34,36)/b33-25-/t27-/m1/s1
• InChIKey: APBBCAWLTXBCGG-OBLIUVNCSA-N
• XLogP: 5.22
• TPSA: 95.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(1R)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide?

The IUPAC name of N-[(E)-[(1R)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide (CID 98558570) is N-[(E)-[(1R)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide.

What is the SMILES notation for N-[(E)-[(1R)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide?

The canonical SMILES for N-[(E)-[(1R)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide is O=C(Cc1ccccc1)N/N=C(/CCN1CCCC1)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O.

What is the InChIKey of N-[(E)-[(1R)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide?

The InChIKey is APBBCAWLTXBCGG-OBLIUVNCSA-N. The full InChI is InChI=1S/C32H33N3O4/c36-29(21-23-11-3-1-4-12-23)34-33-25(17-20-35-18-9-10-19-35)22-27(24-13-5-2-6-14-24)30-31(37)26-15-7-8-16-28(26)39-32(30)38/h1-8,11-16,27,37H,9-10,17-22H2,(H,34,36)/b33-25-/t27-/m1/s1.

What are the key properties of N-[(E)-[(1R)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide?

N-[(E)-[(1R)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide has a molecular weight of 523.63 g/mol, XLogP of 5.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[(1R)-1-(4-hydroxy-2-oxochromen-3-yl)-1-phenyl-5-pyrrolidin-1-ylpentan-3-ylidene]amino]-2-phenylacetamide is sourced from PubChem (CID 98558570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).