N-[(3S)-1-[(2-amino-1H-isoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;hydrochloride

C25H27ClN4O4S — CID 157178787

About N-[(3S)-1-[(2-amino-1H-isoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;hydrochloride

N-[(3S)-1-[(2-amino-1H-isoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;hydrochloride (PubChem CID 157178787) has the molecular formula C25H27ClN4O4S and a molecular weight of 515.04 g/mol. Its IUPAC name is N-[(3S)-1-[(2-amino-1H-isoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(3S)-1-[(2-amino-1H-isoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;hydrochloride
• PubChem CID: 157178787
• Molecular Formula: C25H27ClN4O4S
• Molecular Weight: 515.04 g/mol
• Exact Mass: 514.14
• IUPAC Name: N-[(3S)-1-[(2-amino-1H-isoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;hydrochloride
• SMILES: COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5c(c4)C=CN(N)C5)C3=O)cc2c1.Cl
• InChI: InChI=1S/C25H26N4O4S.ClH/c1-33-22-6-4-18-5-7-23(14-21(18)13-22)34(31,32)27-24-9-10-28(25(24)30)15-17-2-3-20-16-29(26)11-8-19(20)12-17;/h2-8,11-14,24,27H,9-10,15-16,26H2,1H3;1H/t24-;/m0./s1
• InChIKey: RJKNAYWBENRSQQ-JIDHJSLPSA-N
• XLogP: 3.01
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.04
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(2-amino-1H-isoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;hydrochloride?

The IUPAC name of N-[(3S)-1-[(2-amino-1H-isoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;hydrochloride (CID 157178787) is N-[(3S)-1-[(2-amino-1H-isoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;hydrochloride.

What is the SMILES notation for N-[(3S)-1-[(2-amino-1H-isoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;hydrochloride?

The canonical SMILES for N-[(3S)-1-[(2-amino-1H-isoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;hydrochloride is COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5c(c4)C=CN(N)C5)C3=O)cc2c1.Cl.

What is the InChIKey of N-[(3S)-1-[(2-amino-1H-isoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;hydrochloride?

The InChIKey is RJKNAYWBENRSQQ-JIDHJSLPSA-N. The full InChI is InChI=1S/C25H26N4O4S.ClH/c1-33-22-6-4-18-5-7-23(14-21(18)13-22)34(31,32)27-24-9-10-28(25(24)30)15-17-2-3-20-16-29(26)11-8-19(20)12-17;/h2-8,11-14,24,27H,9-10,15-16,26H2,1H3;1H/t24-;/m0./s1.

What are the key properties of N-[(3S)-1-[(2-amino-1H-isoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;hydrochloride?

N-[(3S)-1-[(2-amino-1H-isoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;hydrochloride has a molecular weight of 515.04 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(2-amino-1H-isoquinolin-6-yl)methyl]-2-oxopyrrolidin-3-yl]-7-methoxynaphthalene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 157178787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).