[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride

C24H27ClN4O8S — CID 178027506

About [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride

[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride (PubChem CID 178027506) has the molecular formula C24H27ClN4O8S and a molecular weight of 567.02 g/mol. Its IUPAC name is [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride.

Molecular Properties

• Compound Name: [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride
• PubChem CID: 178027506
• Molecular Formula: C24H27ClN4O8S
• Molecular Weight: 567.02 g/mol
• Exact Mass: 566.12
• IUPAC Name: [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride
• SMILES: Cc1cn(COC(=O)c2ccc(C(C)O[N+](=O)[O-])cc2)c(=O)c2cccc(S(=O)(=O)N3CC[C@H](N)C3)c12.Cl
• InChI: InChI=1S/C24H26N4O8S.ClH/c1-15-12-26(14-35-24(30)18-8-6-17(7-9-18)16(2)36-28(31)32)23(29)20-4-3-5-21(22(15)20)37(33,34)27-11-10-19(25)13-27;/h3-9,12,16,19H,10-11,13-14,25H2,1-2H3;1H/t16?,19-;/m0./s1
• InChIKey: YIXXXPQTKIHFFJ-BKEIEZAHSA-N
• XLogP: 2.54
• TPSA: 164.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.02
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride?

The IUPAC name of [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride (CID 178027506) is [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride.

What is the SMILES notation for [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride?

The canonical SMILES for [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride is Cc1cn(COC(=O)c2ccc(C(C)O[N+](=O)[O-])cc2)c(=O)c2cccc(S(=O)(=O)N3CC[C@H](N)C3)c12.Cl.

What is the InChIKey of [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride?

The InChIKey is YIXXXPQTKIHFFJ-BKEIEZAHSA-N. The full InChI is InChI=1S/C24H26N4O8S.ClH/c1-15-12-26(14-35-24(30)18-8-6-17(7-9-18)16(2)36-28(31)32)23(29)20-4-3-5-21(22(15)20)37(33,34)27-11-10-19(25)13-27;/h3-9,12,16,19H,10-11,13-14,25H2,1-2H3;1H/t16?,19-;/m0./s1.

What are the key properties of [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride?

[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride has a molecular weight of 567.02 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride is sourced from PubChem (CID 178027506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).