3-[2-[(2S,3S,5R)-5-(hydroxymethyl)-2,3-dimethylpyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one

C19H26N2O2 — CID 58863438

IUPAC3-[2-[(2S,3S,5R)-5-(hydroxymethyl)-2,3-dimethylpyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(CCN3[C@@H](CO)C[C@H](C)[C@@H]3C)cc12
InChIInChI=1S/C19H26N2O2/c1-12-5-4-6-17-18(12)10-15(20-19(17)23)7-8-21-14(3)13(2)9-16(21)11-22/h4-6,10,13-14,16,22H,7-9,11H2,1-3H3,(H,20,23)/t13-,14-,16+/m0/s1
InChIKeyXZOBMIAMEFEWHS-OFQRWUPVSA-N
MW314.43 g/mol
LogP2.47
Rot. Bonds4

About 3-[2-[(2S,3S,5R)-5-(hydroxymethyl)-2,3-dimethylpyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one

3-[2-[(2S,3S,5R)-5-(hydroxymethyl)-2,3-dimethylpyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one (PubChem CID 58863438) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-[2-[(2S,3S,5R)-5-(hydroxymethyl)-2,3-dimethylpyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[2-[(2S,3S,5R)-5-(hydroxymethyl)-2,3-dimethylpyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
PubChem CID58863438
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name3-[2-[(2S,3S,5R)-5-(hydroxymethyl)-2,3-dimethylpyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(CCN3[C@@H](CO)C[C@H](C)[C@@H]3C)cc12
InChIInChI=1S/C19H26N2O2/c1-12-5-4-6-17-18(12)10-15(20-19(17)23)7-8-21-14(3)13(2)9-16(21)11-22/h4-6,10,13-14,16,22H,7-9,11H2,1-3H3,(H,20,23)/t13-,14-,16+/m0/s1
InChIKeyXZOBMIAMEFEWHS-OFQRWUPVSA-N
XLogP2.47
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,3S,5R)-5-(hydroxymethyl)-2,3-dimethylpyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
The IUPAC name of 3-[2-[(2S,3S,5R)-5-(hydroxymethyl)-2,3-dimethylpyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one (CID 58863438) is 3-[2-[(2S,3S,5R)-5-(hydroxymethyl)-2,3-dimethylpyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[2-[(2S,3S,5R)-5-(hydroxymethyl)-2,3-dimethylpyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-[2-[(2S,3S,5R)-5-(hydroxymethyl)-2,3-dimethylpyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one is Cc1cccc2c(=O)[nH]c(CCN3[C@@H](CO)C[C@H](C)[C@@H]3C)cc12.
What is the InChIKey of 3-[2-[(2S,3S,5R)-5-(hydroxymethyl)-2,3-dimethylpyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
The InChIKey is XZOBMIAMEFEWHS-OFQRWUPVSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-12-5-4-6-17-18(12)10-15(20-19(17)23)7-8-21-14(3)13(2)9-16(21)11-22/h4-6,10,13-14,16,22H,7-9,11H2,1-3H3,(H,20,23)/t13-,14-,16+/m0/s1.
What are the key properties of 3-[2-[(2S,3S,5R)-5-(hydroxymethyl)-2,3-dimethylpyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
3-[2-[(2S,3S,5R)-5-(hydroxymethyl)-2,3-dimethylpyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one has a molecular weight of 314.43 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,3S,5R)-5-(hydroxymethyl)-2,3-dimethylpyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 58863438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).