(3S)-3-[[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl]-6-(nitrooxymethyl)spiro[3.3]heptane-2-carboxylic acid;hydrochloride

C24H31ClN4O8S — CID 178027502

About (3S)-3-[[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl]-6-(nitrooxymethyl)spiro[3.3]heptane-2-carboxylic acid;hydrochloride

(3S)-3-[[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl]-6-(nitrooxymethyl)spiro[3.3]heptane-2-carboxylic acid;hydrochloride (PubChem CID 178027502) has the molecular formula C24H31ClN4O8S and a molecular weight of 571.05 g/mol. Its IUPAC name is (3S)-3-[[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl]-6-(nitrooxymethyl)spiro[3.3]heptane-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (3S)-3-[[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl]-6-(nitrooxymethyl)spiro[3.3]heptane-2-carboxylic acid;hydrochloride
• PubChem CID: 178027502
• Molecular Formula: C24H31ClN4O8S
• Molecular Weight: 571.05 g/mol
• Exact Mass: 570.16
• IUPAC Name: (3S)-3-[[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl]-6-(nitrooxymethyl)spiro[3.3]heptane-2-carboxylic acid;hydrochloride
• SMILES: Cc1cn(C[C@H]2C(C(=O)O)CC23CC(CO[N+](=O)[O-])C3)c(=O)c2cccc(S(=O)(=O)N3CCC(N)C3)c12.Cl
• InChI: InChI=1S/C24H30N4O8S.ClH/c1-14-10-26(12-19-18(23(30)31)9-24(19)7-15(8-24)13-36-28(32)33)22(29)17-3-2-4-20(21(14)17)37(34,35)27-6-5-16(25)11-27;/h2-4,10,15-16,18-19H,5-9,11-13,25H2,1H3,(H,30,31);1H/t15?,16?,18?,19-,24?;/m0./s1
• InChIKey: LGAIRILFXIPGRC-IJMNZPTPSA-N
• XLogP: 1.78
• TPSA: 175.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.05
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (3S)-3-[[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl]-6-(nitrooxymethyl)spiro[3.3]heptane-2-carboxylic acid;hydrochloride?

The IUPAC name of (3S)-3-[[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl]-6-(nitrooxymethyl)spiro[3.3]heptane-2-carboxylic acid;hydrochloride (CID 178027502) is (3S)-3-[[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl]-6-(nitrooxymethyl)spiro[3.3]heptane-2-carboxylic acid;hydrochloride.

What is the SMILES notation for (3S)-3-[[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl]-6-(nitrooxymethyl)spiro[3.3]heptane-2-carboxylic acid;hydrochloride?

The canonical SMILES for (3S)-3-[[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl]-6-(nitrooxymethyl)spiro[3.3]heptane-2-carboxylic acid;hydrochloride is Cc1cn(C[C@H]2C(C(=O)O)CC23CC(CO[N+](=O)[O-])C3)c(=O)c2cccc(S(=O)(=O)N3CCC(N)C3)c12.Cl.

What is the InChIKey of (3S)-3-[[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl]-6-(nitrooxymethyl)spiro[3.3]heptane-2-carboxylic acid;hydrochloride?

The InChIKey is LGAIRILFXIPGRC-IJMNZPTPSA-N. The full InChI is InChI=1S/C24H30N4O8S.ClH/c1-14-10-26(12-19-18(23(30)31)9-24(19)7-15(8-24)13-36-28(32)33)22(29)17-3-2-4-20(21(14)17)37(34,35)27-6-5-16(25)11-27;/h2-4,10,15-16,18-19H,5-9,11-13,25H2,1H3,(H,30,31);1H/t15?,16?,18?,19-,24?;/m0./s1.

What are the key properties of (3S)-3-[[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl]-6-(nitrooxymethyl)spiro[3.3]heptane-2-carboxylic acid;hydrochloride?

(3S)-3-[[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl]-6-(nitrooxymethyl)spiro[3.3]heptane-2-carboxylic acid;hydrochloride has a molecular weight of 571.05 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl]-6-(nitrooxymethyl)spiro[3.3]heptane-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 178027502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).