pyridin-2-ylmethyl 5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C26H32N3O7P — CID 13363768

About pyridin-2-ylmethyl 5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

pyridin-2-ylmethyl 5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 13363768) has the molecular formula C26H32N3O7P and a molecular weight of 529.53 g/mol. Its IUPAC name is pyridin-2-ylmethyl 5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: pyridin-2-ylmethyl 5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 13363768
• Molecular Formula: C26H32N3O7P
• Molecular Weight: 529.53 g/mol
• Exact Mass: 529.20
• IUPAC Name: pyridin-2-ylmethyl 5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccn2)C(c2cccc([N+](=O)[O-])c2)C(P(=O)(OC(C)C)OC(C)C)=C(C)N1
• InChI: InChI=1S/C26H32N3O7P/c1-16(2)35-37(33,36-17(3)4)25-19(6)28-18(5)23(26(30)34-15-21-11-7-8-13-27-21)24(25)20-10-9-12-22(14-20)29(31)32/h7-14,16-17,24,28H,15H2,1-6H3
• InChIKey: QNPNOVVMOLGMJO-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 129.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.53
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of pyridin-2-ylmethyl 5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 13363768) is pyridin-2-ylmethyl 5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for pyridin-2-ylmethyl 5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for pyridin-2-ylmethyl 5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CC1=C(C(=O)OCc2ccccn2)C(c2cccc([N+](=O)[O-])c2)C(P(=O)(OC(C)C)OC(C)C)=C(C)N1.

What is the InChIKey of pyridin-2-ylmethyl 5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The InChIKey is QNPNOVVMOLGMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N3O7P/c1-16(2)35-37(33,36-17(3)4)25-19(6)28-18(5)23(26(30)34-15-21-11-7-8-13-27-21)24(25)20-10-9-12-22(14-20)29(31)32/h7-14,16-17,24,28H,15H2,1-6H3.

What are the key properties of pyridin-2-ylmethyl 5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

pyridin-2-ylmethyl 5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 529.53 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-2-ylmethyl 5-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 13363768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).