5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

C27H29N3O6 — CID 123133889

About 5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid

5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 123133889) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is 5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• PubChem CID: 123133889
• Molecular Formula: C27H29N3O6
• Molecular Weight: 491.54 g/mol
• Exact Mass: 491.21
• IUPAC Name: 5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O[C@H]2CCCN(Cc3ccccc3)C2)=C(C)N1
• InChI: InChI=1S/C27H29N3O6/c1-17-23(26(31)32)25(20-10-6-11-21(14-20)30(34)35)24(18(2)28-17)27(33)36-22-12-7-13-29(16-22)15-19-8-4-3-5-9-19/h3-6,8-11,14,22,25,28H,7,12-13,15-16H2,1-2H3,(H,31,32)/t22-,25?/m0/s1
• InChIKey: OANDGDOGRDMPDM-XADRRFQNSA-N
• XLogP: 4.12
• TPSA: 122.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.54
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The IUPAC name of 5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid (CID 123133889) is 5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid.

What is the SMILES notation for 5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The canonical SMILES for 5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O[C@H]2CCCN(Cc3ccccc3)C2)=C(C)N1.

What is the InChIKey of 5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

The InChIKey is OANDGDOGRDMPDM-XADRRFQNSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-17-23(26(31)32)25(20-10-6-11-21(14-20)30(34)35)24(18(2)28-17)27(33)36-22-12-7-13-29(16-22)15-19-8-4-3-5-9-19/h3-6,8-11,14,22,25,28H,7,12-13,15-16H2,1-2H3,(H,31,32)/t22-,25?/m0/s1.

What are the key properties of 5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid?

5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 491.54 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 123133889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).