N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]pyridine-2-carboxamide

C30H33N7O5 — CID 15955233

About N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]pyridine-2-carboxamide

N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]pyridine-2-carboxamide (PubChem CID 15955233) has the molecular formula C30H33N7O5 and a molecular weight of 571.64 g/mol. Its IUPAC name is N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]pyridine-2-carboxamide
• PubChem CID: 15955233
• Molecular Formula: C30H33N7O5
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.25
• IUPAC Name: N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]pyridine-2-carboxamide
• SMILES: CCN(C(=O)N(C)CCc1ccccn1)c1nc2ccc(NC(=O)CCCNC(=O)c3ccccn3)c(C)c2c(=O)o1
• InChI: InChI=1S/C30H33N7O5/c1-4-37(30(41)36(3)19-15-21-10-5-7-16-31-21)29-35-23-14-13-22(20(2)26(23)28(40)42-29)34-25(38)12-9-18-33-27(39)24-11-6-8-17-32-24/h5-8,10-11,13-14,16-17H,4,9,12,15,18-19H2,1-3H3,(H,33,39)(H,34,38)
• InChIKey: MLNWMOPFKZIEND-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 150.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]pyridine-2-carboxamide?

The IUPAC name of N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]pyridine-2-carboxamide (CID 15955233) is N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]pyridine-2-carboxamide?

The canonical SMILES for N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]pyridine-2-carboxamide is CCN(C(=O)N(C)CCc1ccccn1)c1nc2ccc(NC(=O)CCCNC(=O)c3ccccn3)c(C)c2c(=O)o1.

What is the InChIKey of N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]pyridine-2-carboxamide?

The InChIKey is MLNWMOPFKZIEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O5/c1-4-37(30(41)36(3)19-15-21-10-5-7-16-31-21)29-35-23-14-13-22(20(2)26(23)28(40)42-29)34-25(38)12-9-18-33-27(39)24-11-6-8-17-32-24/h5-8,10-11,13-14,16-17H,4,9,12,15,18-19H2,1-3H3,(H,33,39)(H,34,38).

What are the key properties of N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]pyridine-2-carboxamide?

N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]pyridine-2-carboxamide has a molecular weight of 571.64 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[ethyl-[methyl(2-pyridin-2-ylethyl)carbamoyl]amino]-5-methyl-4-oxo-3,1-benzoxazin-6-yl]amino]-4-oxobutyl]pyridine-2-carboxamide is sourced from PubChem (CID 15955233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).