N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]hexa-2,4-dienamide

C31H30N4O2 — CID 91323949

About N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]hexa-2,4-dienamide

N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]hexa-2,4-dienamide (PubChem CID 91323949) has the molecular formula C31H30N4O2 and a molecular weight of 490.61 g/mol. Its IUPAC name is N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]hexa-2,4-dienamide.

Molecular Properties

• Compound Name: N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]hexa-2,4-dienamide
• PubChem CID: 91323949
• Molecular Formula: C31H30N4O2
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.24
• IUPAC Name: N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]hexa-2,4-dienamide
• SMILES: CC=CC=CC(=O)Nc1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@H](O)c1ccccc1
• InChI: InChI=1S/C31H30N4O2/c1-2-3-5-20-28(36)34-25-17-9-8-16-24(25)30(35-27-19-11-13-22-33-27)29(26-18-10-12-21-32-26)31(37)23-14-6-4-7-15-23/h2-22,29-31,37H,1H3,(H,33,35)(H,34,36)/t29-,30+,31+/m0/s1
• InChIKey: HZRGIEXXXZQILS-OJDZSJEKSA-N
• XLogP: 6.22
• TPSA: 87.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]hexa-2,4-dienamide?

The IUPAC name of N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]hexa-2,4-dienamide (CID 91323949) is N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]hexa-2,4-dienamide.

What is the SMILES notation for N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]hexa-2,4-dienamide?

The canonical SMILES for N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]hexa-2,4-dienamide is CC=CC=CC(=O)Nc1ccccc1[C@@H](Nc1ccccn1)[C@H](c1ccccn1)[C@H](O)c1ccccc1.

What is the InChIKey of N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]hexa-2,4-dienamide?

The InChIKey is HZRGIEXXXZQILS-OJDZSJEKSA-N. The full InChI is InChI=1S/C31H30N4O2/c1-2-3-5-20-28(36)34-25-17-9-8-16-24(25)30(35-27-19-11-13-22-33-27)29(26-18-10-12-21-32-26)31(37)23-14-6-4-7-15-23/h2-22,29-31,37H,1H3,(H,33,35)(H,34,36)/t29-,30+,31+/m0/s1.

What are the key properties of N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]hexa-2,4-dienamide?

N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]hexa-2,4-dienamide has a molecular weight of 490.61 g/mol, XLogP of 6.22, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1S,2R,3S)-3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]hexa-2,4-dienamide is sourced from PubChem (CID 91323949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).