N-[5-(4-acetylbenzoyl)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C36H37N5O4 — CID 123936670

About N-[5-(4-acetylbenzoyl)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

N-[5-(4-acetylbenzoyl)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 123936670) has the molecular formula C36H37N5O4 and a molecular weight of 603.72 g/mol. Its IUPAC name is N-[5-(4-acetylbenzoyl)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[5-(4-acetylbenzoyl)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 123936670
• Molecular Formula: C36H37N5O4
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.28
• IUPAC Name: N-[5-(4-acetylbenzoyl)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CNC(C)C(=O)NC1C(=O)N(Cc2c(C3CC3)cnc3ccccc23)c2ccccc2N(C(=O)c2ccc(C(C)=O)cc2)C1C
• InChI: InChI=1S/C36H37N5O4/c1-21(37-4)34(43)39-33-22(2)41(35(44)26-17-13-24(14-18-26)23(3)42)32-12-8-7-11-31(32)40(36(33)45)20-29-27-9-5-6-10-30(27)38-19-28(29)25-15-16-25/h5-14,17-19,21-22,25,33,37H,15-16,20H2,1-4H3,(H,39,43)
• InChIKey: FSSFEVHWWBPTSY-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-acetylbenzoyl)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of N-[5-(4-acetylbenzoyl)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 123936670) is N-[5-(4-acetylbenzoyl)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[5-(4-acetylbenzoyl)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for N-[5-(4-acetylbenzoyl)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CNC(C)C(=O)NC1C(=O)N(Cc2c(C3CC3)cnc3ccccc23)c2ccccc2N(C(=O)c2ccc(C(C)=O)cc2)C1C.

What is the InChIKey of N-[5-(4-acetylbenzoyl)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is FSSFEVHWWBPTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O4/c1-21(37-4)34(43)39-33-22(2)41(35(44)26-17-13-24(14-18-26)23(3)42)32-12-8-7-11-31(32)40(36(33)45)20-29-27-9-5-6-10-30(27)38-19-28(29)25-15-16-25/h5-14,17-19,21-22,25,33,37H,15-16,20H2,1-4H3,(H,39,43).

What are the key properties of N-[5-(4-acetylbenzoyl)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

N-[5-(4-acetylbenzoyl)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 603.72 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-acetylbenzoyl)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 123936670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).