[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone

C22H22N2O2 — CID 97205943

IUPAC[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1CC[C@H](Cc2ccc(CO)cc2)C1
InChIInChI=1S/C22H22N2O2/c25-15-17-7-5-16(6-8-17)13-18-10-12-24(14-18)22(26)21-20-4-2-1-3-19(20)9-11-23-21/h1-9,11,18,25H,10,12-15H2/t18-/m1/s1
InChIKeyXHXJLFCKCCVRAO-GOSISDBHSA-N
MW346.43 g/mol
LogP3.43
Rot. Bonds4

About [(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone

[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone (PubChem CID 97205943) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is [(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
PubChem CID97205943
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
SMILESO=C(c1nccc2ccccc12)N1CC[C@H](Cc2ccc(CO)cc2)C1
InChIInChI=1S/C22H22N2O2/c25-15-17-7-5-16(6-8-17)13-18-10-12-24(14-18)22(26)21-20-4-2-1-3-19(20)9-11-23-21/h1-9,11,18,25H,10,12-15H2/t18-/m1/s1
InChIKeyXHXJLFCKCCVRAO-GOSISDBHSA-N
XLogP3.43
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

isoquinolin-1-yl-[3-[(6-methyl-3-pyridinyl)methyl]piperidin-1-yl]methanone
CID 110103462
isoquinolin-1-yl-[3-(methylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119413779
[(3S)-3-hydroxypiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 107224794
(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
CID 106671738
(3-fluoro-2-pyridinyl)-[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166615059
[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 164633243
[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 72845401
isoquinolin-1-yl-[3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]methanone
CID 110106635
ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
CID 145399194
(1-cyclopropylpyrrol-2-yl)-[(3R)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97124412
isoquinolin-1-yl-[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124951974
[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 72872300

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone (CID 97205943) is [(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone is O=C(c1nccc2ccccc12)N1CC[C@H](Cc2ccc(CO)cc2)C1.
What is the InChIKey of [(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
The InChIKey is XHXJLFCKCCVRAO-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N2O2/c25-15-17-7-5-16(6-8-17)13-18-10-12-24(14-18)22(26)21-20-4-2-1-3-19(20)9-11-23-21/h1-9,11,18,25H,10,12-15H2/t18-/m1/s1.
What are the key properties of [(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone has a molecular weight of 346.43 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 97205943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).