[4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-(2-nitrooxyethyl)benzoate

C29H34N4O10S — CID 178027617

IUPAC[4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-(2-nitrooxyethyl)benzoate
SMILESCc1cn(COC(=O)c2ccc(CCO[N+](=O)[O-])cc2)c(=O)c2cccc(S(=O)(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C29H34N4O10S/c1-19-16-31(18-41-27(35)21-10-8-20(9-11-21)13-15-42-33(37)38)26(34)23-6-5-7-24(25(19)23)44(39,40)32-14-12-22(17-32)30-28(36)43-29(2,3)4/h5-11,16,22H,12-15,17-18H2,1-4H3,(H,30,36)/t22-/m0/s1
InChIKeyUBYUAHHZDJDZOM-QFIPXVFZSA-N
MW630.68 g/mol
LogP3.16
Rot. Bonds10

About [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-(2-nitrooxyethyl)benzoate

[4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-(2-nitrooxyethyl)benzoate (PubChem CID 178027617) has the molecular formula C29H34N4O10S and a molecular weight of 630.68 g/mol. Its IUPAC name is [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-(2-nitrooxyethyl)benzoate.

Molecular Properties

Compound Name[4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-(2-nitrooxyethyl)benzoate
PubChem CID178027617
Molecular FormulaC29H34N4O10S
Molecular Weight630.68 g/mol
Exact Mass630.20
IUPAC Name[4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-(2-nitrooxyethyl)benzoate
SMILESCc1cn(COC(=O)c2ccc(CCO[N+](=O)[O-])cc2)c(=O)c2cccc(S(=O)(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C29H34N4O10S/c1-19-16-31(18-41-27(35)21-10-8-20(9-11-21)13-15-42-33(37)38)26(34)23-6-5-7-24(25(19)23)44(39,40)32-14-12-22(17-32)30-28(36)43-29(2,3)4/h5-11,16,22H,12-15,17-18H2,1-4H3,(H,30,36)/t22-/m0/s1
InChIKeyUBYUAHHZDJDZOM-QFIPXVFZSA-N
XLogP3.16
TPSA176.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.68
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(nitrooxymethyl)cyclobutane-1-carboxylate
CID 178027603
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride
CID 178027506
tert-butyl N-[(3S)-1-(4-methyl-2-oxidoisoquinolin-2-ium-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 155425073
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 3-(2,3-dinitrooxypropoxy)-2,2-dimethylpropanoate
CID 178027561
tert-butyl N-[(3R)-1-(4-methylisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67245848
tert-butyl N-[(3R)-1-(1,4-dichloroisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 86627809
[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
CID 155425067
[5-(3-aminoazetidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 2-methylpropanoate
CID 167319870
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
(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
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate
CID 155425307
tert-butyl N-[(3S)-1-(4-bromoisoquinolin-5-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 67242852

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-(2-nitrooxyethyl)benzoate?
The IUPAC name of [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-(2-nitrooxyethyl)benzoate (CID 178027617) is [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-(2-nitrooxyethyl)benzoate.
What is the SMILES notation for [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-(2-nitrooxyethyl)benzoate?
The canonical SMILES for [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-(2-nitrooxyethyl)benzoate is Cc1cn(COC(=O)c2ccc(CCO[N+](=O)[O-])cc2)c(=O)c2cccc(S(=O)(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)c12.
What is the InChIKey of [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-(2-nitrooxyethyl)benzoate?
The InChIKey is UBYUAHHZDJDZOM-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H34N4O10S/c1-19-16-31(18-41-27(35)21-10-8-20(9-11-21)13-15-42-33(37)38)26(34)23-6-5-7-24(25(19)23)44(39,40)32-14-12-22(17-32)30-28(36)43-29(2,3)4/h5-11,16,22H,12-15,17-18H2,1-4H3,(H,30,36)/t22-/m0/s1.
What are the key properties of [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-(2-nitrooxyethyl)benzoate?
[4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-(2-nitrooxyethyl)benzoate has a molecular weight of 630.68 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-(2-nitrooxyethyl)benzoate is sourced from PubChem (CID 178027617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).