3-[2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one

C17H22N2O3 — CID 58863435

IUPAC3-[2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(CCN3C[C@@H](O)C[C@H]3CO)cc12
InChIInChI=1S/C17H22N2O3/c1-11-3-2-4-15-16(11)7-12(18-17(15)22)5-6-19-9-14(21)8-13(19)10-20/h2-4,7,13-14,20-21H,5-6,8-10H2,1H3,(H,18,22)/t13-,14-/m0/s1
InChIKeyDQBATJWEGLIOCD-KBPBESRZSA-N
MW302.37 g/mol
LogP0.81
Rot. Bonds4

About 3-[2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one

3-[2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one (PubChem CID 58863435) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-[2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
PubChem CID58863435
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-[2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(CCN3C[C@@H](O)C[C@H]3CO)cc12
InChIInChI=1S/C17H22N2O3/c1-11-3-2-4-15-16(11)7-12(18-17(15)22)5-6-19-9-14(21)8-13(19)10-20/h2-4,7,13-14,20-21H,5-6,8-10H2,1H3,(H,18,22)/t13-,14-/m0/s1
InChIKeyDQBATJWEGLIOCD-KBPBESRZSA-N
XLogP0.81
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
The IUPAC name of 3-[2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one (CID 58863435) is 3-[2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-[2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one is Cc1cccc2c(=O)[nH]c(CCN3C[C@@H](O)C[C@H]3CO)cc12.
What is the InChIKey of 3-[2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
The InChIKey is DQBATJWEGLIOCD-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11-3-2-4-15-16(11)7-12(18-17(15)22)5-6-19-9-14(21)8-13(19)10-20/h2-4,7,13-14,20-21H,5-6,8-10H2,1H3,(H,18,22)/t13-,14-/m0/s1.
What are the key properties of 3-[2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
3-[2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one has a molecular weight of 302.37 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 58863435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).