[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone

C15H16N2O3 — CID 56882612

IUPAC[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone
SMILESO=C(c1cccc2cnccc12)N1CC[C@H](O)[C@@H](O)C1
InChIInChI=1S/C15H16N2O3/c18-13-5-7-17(9-14(13)19)15(20)12-3-1-2-10-8-16-6-4-11(10)12/h1-4,6,8,13-14,18-19H,5,7,9H2/t13-,14-/m0/s1
InChIKeyRATAXMLKGZZRSD-KBPBESRZSA-N
MW272.30 g/mol
LogP0.80
Rot. Bonds1

About [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone

[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone (PubChem CID 56882612) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone.

Molecular Properties

Compound Name[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone
PubChem CID56882612
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone
SMILESO=C(c1cccc2cnccc12)N1CC[C@H](O)[C@@H](O)C1
InChIInChI=1S/C15H16N2O3/c18-13-5-7-17(9-14(13)19)15(20)12-3-1-2-10-8-16-6-4-11(10)12/h1-4,6,8,13-14,18-19H,5,7,9H2/t13-,14-/m0/s1
InChIKeyRATAXMLKGZZRSD-KBPBESRZSA-N
XLogP0.80
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(isoquinoline-5-carbonyl)-N,N-dimethylpiperidine-3-sulfonamide
CID 146086773
3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97191115
[4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-isoquinolin-5-ylmethanone
CID 95559763
1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119355718
naphthalen-1-yl-[(3R)-3-pyridin-4-yloxypyrrolidin-1-yl]methanone
CID 124878377
naphthalen-1-yl-(3-pyrazin-2-yloxypyrrolidin-1-yl)methanone
CID 90636125
1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113249
9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56757318
(2S,3S,6R)-1-(isoquinoline-5-carbonyl)-2,6-dimethylpiperidine-3-carboxylic acid
CID 167876887
2-cyclopentyl-9-(isoquinoline-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72885380
isoquinolin-5-yl-(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 72870990
naphthalen-1-yl-(3-pyrimidin-4-yloxypyrrolidin-1-yl)methanone
CID 122160882

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone?
The IUPAC name of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone (CID 56882612) is [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone.
What is the SMILES notation for [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone?
The canonical SMILES for [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone is O=C(c1cccc2cnccc12)N1CC[C@H](O)[C@@H](O)C1.
What is the InChIKey of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone?
The InChIKey is RATAXMLKGZZRSD-KBPBESRZSA-N. The full InChI is InChI=1S/C15H16N2O3/c18-13-5-7-17(9-14(13)19)15(20)12-3-1-2-10-8-16-6-4-11(10)12/h1-4,6,8,13-14,18-19H,5,7,9H2/t13-,14-/m0/s1.
What are the key properties of [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone?
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone has a molecular weight of 272.30 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone is sourced from PubChem (CID 56882612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).