[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate

C22H29N3O6S — CID 155425067

IUPAC[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
SMILESCc1cn(COC(=O)OC2CCCCC2)c(=O)c2cccc(S(=O)(=O)N3CC[C@@H](N)C3)c12
InChIInChI=1S/C22H29N3O6S/c1-15-12-24(14-30-22(27)31-17-6-3-2-4-7-17)21(26)18-8-5-9-19(20(15)18)32(28,29)25-11-10-16(23)13-25/h5,8-9,12,16-17H,2-4,6-7,10-11,13-14,23H2,1H3/t16-/m1/s1
InChIKeyDBVWSWACJJAACS-MRXNPFEDSA-N
MW463.56 g/mol
LogP2.48
Rot. Bonds5

About [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate

[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate (PubChem CID 155425067) has the molecular formula C22H29N3O6S and a molecular weight of 463.56 g/mol. Its IUPAC name is [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate.

Molecular Properties

Compound Name[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
PubChem CID155425067
Molecular FormulaC22H29N3O6S
Molecular Weight463.56 g/mol
Exact Mass463.18
IUPAC Name[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
SMILESCc1cn(COC(=O)OC2CCCCC2)c(=O)c2cccc(S(=O)(=O)N3CC[C@@H](N)C3)c12
InChIInChI=1S/C22H29N3O6S/c1-15-12-24(14-30-22(27)31-17-6-3-2-4-7-17)21(26)18-8-5-9-19(20(15)18)32(28,29)25-11-10-16(23)13-25/h5,8-9,12,16-17H,2-4,6-7,10-11,13-14,23H2,1H3/t16-/m1/s1
InChIKeyDBVWSWACJJAACS-MRXNPFEDSA-N
XLogP2.48
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate
CID 155425051
[5-(3-aminoazetidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 2-methylpropanoate
CID 167319870
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 4-(1-nitrooxyethyl)benzoate;hydrochloride
CID 178027506
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl 3-(2,3-dinitrooxypropoxy)-2,2-dimethylpropanoate
CID 178027561
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl propyl carbonate
CID 155425413
(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
methyl (2S)-2-[5-(3-aminopyrrolidin-1-yl)sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]-6-nitrooxyhexanoate
CID 178027637
[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,2-dimethylpropanoate
CID 155425211
[5-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 4-methylbenzoate
CID 155425307
[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 2,4-dimethylbenzoate
CID 155425042
[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
[5-(3-aminopyrrolidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]methyl thiophene-2-carboxylate
CID 155425213

Frequently Asked Questions

What is the IUPAC name of [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate?
The IUPAC name of [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate (CID 155425067) is [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate.
What is the SMILES notation for [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate?
The canonical SMILES for [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate is Cc1cn(COC(=O)OC2CCCCC2)c(=O)c2cccc(S(=O)(=O)N3CC[C@@H](N)C3)c12.
What is the InChIKey of [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate?
The InChIKey is DBVWSWACJJAACS-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H29N3O6S/c1-15-12-24(14-30-22(27)31-17-6-3-2-4-7-17)21(26)18-8-5-9-19(20(15)18)32(28,29)25-11-10-16(23)13-25/h5,8-9,12,16-17H,2-4,6-7,10-11,13-14,23H2,1H3/t16-/m1/s1.
What are the key properties of [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate?
[5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate has a molecular weight of 463.56 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3R)-3-aminopyrrolidin-1-yl]sulfonyl-4-methyl-1-oxoisoquinolin-2-yl]methyl cyclohexyl carbonate is sourced from PubChem (CID 155425067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).