2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide

C31H31N5O3 — CID 123986611

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

2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (PubChem CID 123986611) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
• PubChem CID: 123986611
• Molecular Formula: C31H31N5O3
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.24
• IUPAC Name: 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
• SMILES: CNC(C)C(=O)NC1CN(C(=O)c2ccncc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
• InChI: InChI=1S/C31H31N5O3/c1-20-12-13-22-8-4-5-9-24(22)25(20)18-35-27-10-6-7-11-28(27)36(30(38)23-14-16-33-17-15-23)19-26(31(35)39)34-29(37)21(2)32-3/h4-17,21,26,32H,18-19H2,1-3H3,(H,34,37)
• InChIKey: WZIJQOUXQZOANR-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide (CID 123986611) is 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide.

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

The canonical SMILES for 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is CNC(C)C(=O)NC1CN(C(=O)c2ccncc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.

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

The InChIKey is WZIJQOUXQZOANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3/c1-20-12-13-22-8-4-5-9-24(22)25(20)18-35-27-10-6-7-11-28(27)36(30(38)23-14-16-33-17-15-23)19-26(31(35)39)34-29(37)21(2)32-3/h4-17,21,26,32H,18-19H2,1-3H3,(H,34,37).

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

2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide has a molecular weight of 521.62 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-1-(pyridine-4-carbonyl)-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 123986611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).