1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,2-benzazaphosphole-4-carboxamide

C26H31N4O2P — CID 135183050

About 1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,2-benzazaphosphole-4-carboxamide

1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,2-benzazaphosphole-4-carboxamide (PubChem CID 135183050) has the molecular formula C26H31N4O2P and a molecular weight of 462.53 g/mol. Its IUPAC name is 1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,2-benzazaphosphole-4-carboxamide.

Molecular Properties

• Compound Name: 1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,2-benzazaphosphole-4-carboxamide
• PubChem CID: 135183050
• Molecular Formula: C26H31N4O2P
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.22
• IUPAC Name: 1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,2-benzazaphosphole-4-carboxamide
• SMILES: CCC(C)N1PCc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(C)nc3)cc21
• InChI: InChI=1S/C26H31N4O2P/c1-6-18(5)30-24-11-20(19-8-7-16(3)27-12-19)10-21(23(24)14-33-30)25(31)28-13-22-15(2)9-17(4)29-26(22)32/h7-12,18,33H,6,13-14H2,1-5H3,(H,28,31)(H,29,32)
• InChIKey: SRCHLGJZMUNZKP-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,2-benzazaphosphole-4-carboxamide?

The IUPAC name of 1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,2-benzazaphosphole-4-carboxamide (CID 135183050) is 1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,2-benzazaphosphole-4-carboxamide.

What is the SMILES notation for 1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,2-benzazaphosphole-4-carboxamide?

The canonical SMILES for 1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,2-benzazaphosphole-4-carboxamide is CCC(C)N1PCc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(C)nc3)cc21.

What is the InChIKey of 1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,2-benzazaphosphole-4-carboxamide?

The InChIKey is SRCHLGJZMUNZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N4O2P/c1-6-18(5)30-24-11-20(19-8-7-16(3)27-12-19)10-21(23(24)14-33-30)25(31)28-13-22-15(2)9-17(4)29-26(22)32/h7-12,18,33H,6,13-14H2,1-5H3,(H,28,31)(H,29,32).

What are the key properties of 1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,2-benzazaphosphole-4-carboxamide?

1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,2-benzazaphosphole-4-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-(6-methyl-3-pyridinyl)-2,3-dihydro-1,2-benzazaphosphole-4-carboxamide is sourced from PubChem (CID 135183050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).