N-[2,6-diethyl-5-[formyl-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide

C31H39N5O5 — CID 57292953

About N-[2,6-diethyl-5-[formyl-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide

N-[2,6-diethyl-5-[formyl-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide (PubChem CID 57292953) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is N-[2,6-diethyl-5-[formyl-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide.

Molecular Properties

• Compound Name: N-[2,6-diethyl-5-[formyl-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide
• PubChem CID: 57292953
• Molecular Formula: C31H39N5O5
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.30
• IUPAC Name: N-[2,6-diethyl-5-[formyl-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide
• SMILES: CCC1=NC(CC)=C(N(C=O)CCCN2CCC(O)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C1NC=O
• InChI: InChI=1S/C31H39N5O5/c1-3-26-29(32-21-37)28(23-11-13-25(14-12-23)36(40)41)30(27(4-2)33-26)35(22-38)18-8-17-34-19-15-31(39,16-20-34)24-9-6-5-7-10-24/h5-7,9-14,21-22,28-29,39H,3-4,8,15-20H2,1-2H3,(H,32,37)
• InChIKey: XVRRQUUGJNZYTI-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 128.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,6-diethyl-5-[formyl-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide?

The IUPAC name of N-[2,6-diethyl-5-[formyl-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide (CID 57292953) is N-[2,6-diethyl-5-[formyl-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide.

What is the SMILES notation for N-[2,6-diethyl-5-[formyl-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide?

The canonical SMILES for N-[2,6-diethyl-5-[formyl-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide is CCC1=NC(CC)=C(N(C=O)CCCN2CCC(O)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)C1NC=O.

What is the InChIKey of N-[2,6-diethyl-5-[formyl-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide?

The InChIKey is XVRRQUUGJNZYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5/c1-3-26-29(32-21-37)28(23-11-13-25(14-12-23)36(40)41)30(27(4-2)33-26)35(22-38)18-8-17-34-19-15-31(39,16-20-34)24-9-6-5-7-10-24/h5-7,9-14,21-22,28-29,39H,3-4,8,15-20H2,1-2H3,(H,32,37).

What are the key properties of N-[2,6-diethyl-5-[formyl-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide?

N-[2,6-diethyl-5-[formyl-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide has a molecular weight of 561.68 g/mol, XLogP of 4.11, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-diethyl-5-[formyl-[3-(4-hydroxy-4-phenylpiperidin-1-yl)propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide is sourced from PubChem (CID 57292953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).