[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone

C15H16N2O2 — CID 79028762

IUPAC[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1CCC[C@H]1CO
InChIInChI=1S/C15H16N2O2/c18-10-12-5-3-9-17(12)15(19)14-13-6-2-1-4-11(13)7-8-16-14/h1-2,4,6-8,12,18H,3,5,9-10H2/t12-/m0/s1
InChIKeyJBBJWQIBVZSCIG-LBPRGKRZSA-N
MW256.31 g/mol
LogP1.83
Rot. Bonds2

About [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone (PubChem CID 79028762) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
PubChem CID79028762
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1CCC[C@H]1CO
InChIInChI=1S/C15H16N2O2/c18-10-12-5-3-9-17(12)15(19)14-13-6-2-1-4-11(13)7-8-16-14/h1-2,4,6-8,12,18H,3,5,9-10H2/t12-/m0/s1
InChIKeyJBBJWQIBVZSCIG-LBPRGKRZSA-N
XLogP1.83
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone
CID 116639380
3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid
CID 125118170
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 95350753
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-4-ylmethanone
CID 97246459
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 128988214
[(2S)-1-(isoquinoline-1-carbonyl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 95619677
[(3S)-3-hydroxypiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 107224794
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-quinoxalin-2-ylmethanone
CID 79029003
(2-chloroquinolin-4-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107877398
isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 60612000
isoquinolin-1-yl-[3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone
CID 75503683

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone (CID 79028762) is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone is O=C(c1nccc2ccccc12)N1CCC[C@H]1CO.
What is the InChIKey of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
The InChIKey is JBBJWQIBVZSCIG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16N2O2/c18-10-12-5-3-9-17(12)15(19)14-13-6-2-1-4-11(13)7-8-16-14/h1-2,4,6-8,12,18H,3,5,9-10H2/t12-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone has a molecular weight of 256.31 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 79028762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).