2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride

C32H41ClN6O3 — CID 135305124

About 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride

2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride (PubChem CID 135305124) has the molecular formula C32H41ClN6O3 and a molecular weight of 593.17 g/mol. Its IUPAC name is 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride.

Molecular Properties

• Compound Name: 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
• PubChem CID: 135305124
• Molecular Formula: C32H41ClN6O3
• Molecular Weight: 593.17 g/mol
• Exact Mass: 592.29
• IUPAC Name: 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride
• SMILES: CNC(C)C(=O)NC1CN(C(=O)CN2CCN(C)CC2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.Cl
• InChI: InChI=1S/C32H40N6O3.ClH/c1-22-13-14-24-9-5-6-10-25(24)26(22)19-38-29-12-8-7-11-28(29)37(30(39)21-36-17-15-35(4)16-18-36)20-27(32(38)41)34-31(40)23(2)33-3;/h5-14,23,27,33H,15-21H2,1-4H3,(H,34,40);1H
• InChIKey: YPMJKHLCHWIJMX-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 88.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.17
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride (CID 135305124) is 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride.

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

The canonical SMILES for 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride is CNC(C)C(=O)NC1CN(C(=O)CN2CCN(C)CC2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O.Cl.

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

The InChIKey is YPMJKHLCHWIJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3.ClH/c1-22-13-14-24-9-5-6-10-25(24)26(22)19-38-29-12-8-7-11-28(29)37(30(39)21-36-17-15-35(4)16-18-36)20-27(32(38)41)34-31(40)23(2)33-3;/h5-14,23,27,33H,15-21H2,1-4H3,(H,34,40);1H.

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

2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride has a molecular weight of 593.17 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)-N-[5-[(2-methylnaphthalen-1-yl)methyl]-1-[2-(4-methylpiperazin-1-yl)acetyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 135305124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).