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

C31H40N6O5 — CID 54190841

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

N-[2,6-diethyl-5-[formyl-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide (PubChem CID 54190841) has the molecular formula C31H40N6O5 and a molecular weight of 576.70 g/mol. Its IUPAC name is N-[2,6-diethyl-5-[formyl-[3-[4-(2-methoxyphenyl)piperazin-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-(2-methoxyphenyl)piperazin-1-yl]propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide
• PubChem CID: 54190841
• Molecular Formula: C31H40N6O5
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.31
• IUPAC Name: N-[2,6-diethyl-5-[formyl-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide
• SMILES: CCC1=NC(CC)=C(N(C=O)CCCN2CCN(c3ccccc3OC)CC2)C(c2ccc([N+](=O)[O-])cc2)C1NC=O
• InChI: InChI=1S/C31H40N6O5/c1-4-25-30(32-21-38)29(23-11-13-24(14-12-23)37(40)41)31(26(5-2)33-25)36(22-39)16-8-15-34-17-19-35(20-18-34)27-9-6-7-10-28(27)42-3/h6-7,9-14,21-22,29-30H,4-5,8,15-20H2,1-3H3,(H,32,38)
• InChIKey: PIJXGGROMOCYBY-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 120.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-methoxyphenyl)piperazin-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-(2-methoxyphenyl)piperazin-1-yl]propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide (CID 54190841) is N-[2,6-diethyl-5-[formyl-[3-[4-(2-methoxyphenyl)piperazin-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-(2-methoxyphenyl)piperazin-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-(2-methoxyphenyl)piperazin-1-yl]propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide is CCC1=NC(CC)=C(N(C=O)CCCN2CCN(c3ccccc3OC)CC2)C(c2ccc([N+](=O)[O-])cc2)C1NC=O.

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

The InChIKey is PIJXGGROMOCYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O5/c1-4-25-30(32-21-38)29(23-11-13-24(14-12-23)37(40)41)31(26(5-2)33-25)36(22-39)16-8-15-34-17-19-35(20-18-34)27-9-6-7-10-28(27)42-3/h6-7,9-14,21-22,29-30H,4-5,8,15-20H2,1-3H3,(H,32,38).

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

N-[2,6-diethyl-5-[formyl-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide has a molecular weight of 576.70 g/mol, XLogP of 3.96, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,6-diethyl-5-[formyl-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]amino]-4-(4-nitrophenyl)-3,4-dihydropyridin-3-yl]formamide is sourced from PubChem (CID 54190841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).