[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 3-(2,3-dinitrooxypropoxy)-2,2-dimethylpropanoate

C23H31N5O12S — CID 178027561

About [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 3-(2,3-dinitrooxypropoxy)-2,2-dimethylpropanoate

[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 3-(2,3-dinitrooxypropoxy)-2,2-dimethylpropanoate (PubChem CID 178027561) has the molecular formula C23H31N5O12S and a molecular weight of 601.59 g/mol. Its IUPAC name is [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 3-(2,3-dinitrooxypropoxy)-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 3-(2,3-dinitrooxypropoxy)-2,2-dimethylpropanoate
• PubChem CID: 178027561
• Molecular Formula: C23H31N5O12S
• Molecular Weight: 601.59 g/mol
• Exact Mass: 601.17
• IUPAC Name: [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 3-(2,3-dinitrooxypropoxy)-2,2-dimethylpropanoate
• SMILES: Cc1cn(COC(=O)C(C)(C)COCC(CO[N+](=O)[O-])O[N+](=O)[O-])c(=O)c2cccc(S(=O)(=O)N3CC[C@H](N)C3)c12
• InChI: InChI=1S/C23H31N5O12S/c1-15-9-25(14-38-22(30)23(2,3)13-37-11-17(40-28(33)34)12-39-27(31)32)21(29)18-5-4-6-19(20(15)18)41(35,36)26-8-7-16(24)10-26/h4-6,9,16-17H,7-8,10-14,24H2,1-3H3/t16-,17?/m0/s1
• InChIKey: FZAOLNNHIFFYHH-BHWOMJMDSA-N
• XLogP: 0.36
• TPSA: 225.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.59
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 3-(2,3-dinitrooxypropoxy)-2,2-dimethylpropanoate?

The IUPAC name of [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 3-(2,3-dinitrooxypropoxy)-2,2-dimethylpropanoate (CID 178027561) is [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 3-(2,3-dinitrooxypropoxy)-2,2-dimethylpropanoate.

What is the SMILES notation for [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 3-(2,3-dinitrooxypropoxy)-2,2-dimethylpropanoate?

The canonical SMILES for [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 3-(2,3-dinitrooxypropoxy)-2,2-dimethylpropanoate is Cc1cn(COC(=O)C(C)(C)COCC(CO[N+](=O)[O-])O[N+](=O)[O-])c(=O)c2cccc(S(=O)(=O)N3CC[C@H](N)C3)c12.

What is the InChIKey of [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 3-(2,3-dinitrooxypropoxy)-2,2-dimethylpropanoate?

The InChIKey is FZAOLNNHIFFYHH-BHWOMJMDSA-N. The full InChI is InChI=1S/C23H31N5O12S/c1-15-9-25(14-38-22(30)23(2,3)13-37-11-17(40-28(33)34)12-39-27(31)32)21(29)18-5-4-6-19(20(15)18)41(35,36)26-8-7-16(24)10-26/h4-6,9,16-17H,7-8,10-14,24H2,1-3H3/t16-,17?/m0/s1.

What are the key properties of [5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 3-(2,3-dinitrooxypropoxy)-2,2-dimethylpropanoate?

[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 3-(2,3-dinitrooxypropoxy)-2,2-dimethylpropanoate has a molecular weight of 601.59 g/mol, XLogP of 0.36, 14 rotatable bonds, 1 hydrogen bond donors, and 14 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 3-(2,3-dinitrooxypropoxy)-2,2-dimethylpropanoate is sourced from PubChem (CID 178027561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).