N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

C26H38N6O4S — CID 66932551

About N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide

N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (PubChem CID 66932551) has the molecular formula C26H38N6O4S and a molecular weight of 530.70 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
• PubChem CID: 66932551
• Molecular Formula: C26H38N6O4S
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.27
• IUPAC Name: N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide
• SMILES: CNC(=O)C(NC(=O)c1nc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n2c1CN(C)CCC2)C(C)(C)C
• InChI: InChI=1S/C26H38N6O4S/c1-26(2,3)22(25(34)27-4)29-24(33)21-20-17-30(5)12-9-15-32(20)23(28-21)18-10-8-11-19(16-18)37(35,36)31-13-6-7-14-31/h8,10-11,16,22H,6-7,9,12-15,17H2,1-5H3,(H,27,34)(H,29,33)
• InChIKey: WYTGCCBUIZKCGH-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 116.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.70
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?

The IUPAC name of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide (CID 66932551) is N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide.

What is the SMILES notation for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?

The canonical SMILES for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is CNC(=O)C(NC(=O)c1nc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n2c1CN(C)CCC2)C(C)(C)C.

What is the InChIKey of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?

The InChIKey is WYTGCCBUIZKCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O4S/c1-26(2,3)22(25(34)27-4)29-24(33)21-20-17-30(5)12-9-15-32(20)23(28-21)18-10-8-11-19(16-18)37(35,36)31-13-6-7-14-31/h8,10-11,16,22H,6-7,9,12-15,17H2,1-5H3,(H,27,34)(H,29,33).

What are the key properties of N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide?

N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide has a molecular weight of 530.70 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-8-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-1-carboxamide is sourced from PubChem (CID 66932551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).