N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C35H34N6O7S — CID 155431452

About N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155431452) has the molecular formula C35H34N6O7S and a molecular weight of 682.76 g/mol. Its IUPAC name is N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• PubChem CID: 155431452
• Molecular Formula: C35H34N6O7S
• Molecular Weight: 682.76 g/mol
• Exact Mass: 682.22
• IUPAC Name: N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
• SMILES: CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4[nH]c(C(=O)NCc5ccc(C(=O)Nc6ccccc6N)cc5)cc34)cc(S(C)(=O)=O)cc21
• InChI: InChI=1S/C35H34N6O7S/c1-35(2)34(45)41(4)28-15-21(49(5,46)47)14-23(30(28)48-35)24-18-40(3)33(44)29-22(24)16-27(38-29)32(43)37-17-19-10-12-20(13-11-19)31(42)39-26-9-7-6-8-25(26)36/h6-16,18,38H,17,36H2,1-5H3,(H,37,43)(H,39,42)
• InChIKey: NUFKQJJTYWALMV-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 185.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.76
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The IUPAC name of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155431452) is N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The canonical SMILES for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4[nH]c(C(=O)NCc5ccc(C(=O)Nc6ccccc6N)cc5)cc34)cc(S(C)(=O)=O)cc21.

What is the InChIKey of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

The InChIKey is NUFKQJJTYWALMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O7S/c1-35(2)34(45)41(4)28-15-21(49(5,46)47)14-23(30(28)48-35)24-18-40(3)33(44)29-22(24)16-27(38-29)32(43)37-17-19-10-12-20(13-11-19)31(42)39-26-9-7-6-8-25(26)36/h6-16,18,38H,17,36H2,1-5H3,(H,37,43)(H,39,42).

What are the key properties of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?

N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 682.76 g/mol, XLogP of 3.84, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2,2,4-trimethyl-6-methylsulfonyl-3-oxo-1,4-benzoxazin-8-yl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155431452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).