N-[(3R)-1-[[4-[2-[4-[1-hydroxy-3-(5-hydroxy-4-oxo-3H-pyridin-6-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidin-3-yl]cyclopropanecarboxamide

C31H33N3O4 — CID 161299396

About N-[(3R)-1-[[4-[2-[4-[1-hydroxy-3-(5-hydroxy-4-oxo-3H-pyridin-6-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidin-3-yl]cyclopropanecarboxamide

N-[(3R)-1-[[4-[2-[4-[1-hydroxy-3-(5-hydroxy-4-oxo-3H-pyridin-6-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidin-3-yl]cyclopropanecarboxamide (PubChem CID 161299396) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is N-[(3R)-1-[[4-[2-[4-[1-hydroxy-3-(5-hydroxy-4-oxo-3H-pyridin-6-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidin-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[[4-[2-[4-[1-hydroxy-3-(5-hydroxy-4-oxo-3H-pyridin-6-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• PubChem CID: 161299396
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: N-[(3R)-1-[[4-[2-[4-[1-hydroxy-3-(5-hydroxy-4-oxo-3H-pyridin-6-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidin-3-yl]cyclopropanecarboxamide
• SMILES: O=C1CC=NC(CC(CO)c2ccc(C#Cc3ccc(CN4CC[C@@H](NC(=O)C5CC5)C4)cc3)cc2)=C1O
• InChI: InChI=1S/C31H33N3O4/c35-20-26(17-28-30(37)29(36)13-15-32-28)24-9-7-22(8-10-24)2-1-21-3-5-23(6-4-21)18-34-16-14-27(19-34)33-31(38)25-11-12-25/h3-10,15,25-27,35,37H,11-14,16-20H2,(H,33,38)/t26?,27-/m1/s1
• InChIKey: VHKDKELXGUTFPP-SSYAZFEXSA-N
• XLogP: 3.47
• TPSA: 102.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[[4-[2-[4-[1-hydroxy-3-(5-hydroxy-4-oxo-3H-pyridin-6-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidin-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[(3R)-1-[[4-[2-[4-[1-hydroxy-3-(5-hydroxy-4-oxo-3H-pyridin-6-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidin-3-yl]cyclopropanecarboxamide (CID 161299396) is N-[(3R)-1-[[4-[2-[4-[1-hydroxy-3-(5-hydroxy-4-oxo-3H-pyridin-6-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidin-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(3R)-1-[[4-[2-[4-[1-hydroxy-3-(5-hydroxy-4-oxo-3H-pyridin-6-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidin-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[(3R)-1-[[4-[2-[4-[1-hydroxy-3-(5-hydroxy-4-oxo-3H-pyridin-6-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidin-3-yl]cyclopropanecarboxamide is O=C1CC=NC(CC(CO)c2ccc(C#Cc3ccc(CN4CC[C@@H](NC(=O)C5CC5)C4)cc3)cc2)=C1O.

What is the InChIKey of N-[(3R)-1-[[4-[2-[4-[1-hydroxy-3-(5-hydroxy-4-oxo-3H-pyridin-6-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidin-3-yl]cyclopropanecarboxamide?

The InChIKey is VHKDKELXGUTFPP-SSYAZFEXSA-N. The full InChI is InChI=1S/C31H33N3O4/c35-20-26(17-28-30(37)29(36)13-15-32-28)24-9-7-22(8-10-24)2-1-21-3-5-23(6-4-21)18-34-16-14-27(19-34)33-31(38)25-11-12-25/h3-10,15,25-27,35,37H,11-14,16-20H2,(H,33,38)/t26?,27-/m1/s1.

What are the key properties of N-[(3R)-1-[[4-[2-[4-[1-hydroxy-3-(5-hydroxy-4-oxo-3H-pyridin-6-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidin-3-yl]cyclopropanecarboxamide?

N-[(3R)-1-[[4-[2-[4-[1-hydroxy-3-(5-hydroxy-4-oxo-3H-pyridin-6-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidin-3-yl]cyclopropanecarboxamide has a molecular weight of 511.62 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[[4-[2-[4-[1-hydroxy-3-(5-hydroxy-4-oxo-3H-pyridin-6-yl)propan-2-yl]phenyl]ethynyl]phenyl]methyl]pyrrolidin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 161299396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).