[4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-isoquinolin-5-ylmethanone

C20H20N2O2S — CID 95559763

IUPAC[4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-isoquinolin-5-ylmethanone
SMILESO=C(c1cccc2cnccc12)N1CCC([C@H](O)c2cccs2)CC1
InChIInChI=1S/C20H20N2O2S/c23-19(18-5-2-12-25-18)14-7-10-22(11-8-14)20(24)17-4-1-3-15-13-21-9-6-16(15)17/h1-6,9,12-14,19,23H,7-8,10-11H2/t19-/m0/s1
InChIKeyZWCVPKGARKIMJP-IBGZPJMESA-N
MW352.46 g/mol
LogP3.88
Rot. Bonds3

About [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-isoquinolin-5-ylmethanone

[4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-isoquinolin-5-ylmethanone (PubChem CID 95559763) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-isoquinolin-5-ylmethanone.

Molecular Properties

Compound Name[4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-isoquinolin-5-ylmethanone
PubChem CID95559763
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name[4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-isoquinolin-5-ylmethanone
SMILESO=C(c1cccc2cnccc12)N1CCC([C@H](O)c2cccs2)CC1
InChIInChI=1S/C20H20N2O2S/c23-19(18-5-2-12-25-18)14-7-10-22(11-8-14)20(24)17-4-1-3-15-13-21-9-6-16(15)17/h1-6,9,12-14,19,23H,7-8,10-11H2/t19-/m0/s1
InChIKeyZWCVPKGARKIMJP-IBGZPJMESA-N
XLogP3.88
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone
CID 56882612
6-[4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl]-1H-pyrazin-2-one
CID 119061216
[4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone
CID 74240062
N-[1-[4-[4-[hydroxy(thiophen-2-yl)methyl]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyridine-3-carboxamide
CID 45186286
1-(isoquinoline-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119355718
[4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
CID 72850348
[4-[(R)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
CID 97113772
(5-cyclopropyl-1H-pyrazol-3-yl)-[4-[(R)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]methanone
CID 95209630
1-(isoquinoline-5-carbonyl)-N,N-dimethylpiperidine-3-sulfonamide
CID 146086773
3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97191115
1-(naphthalene-1-carbonyl)-N-pyridin-4-ylpiperidine-4-carboxamide
CID 27700417
9-(isoquinoline-5-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56757318

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-isoquinolin-5-ylmethanone?
The IUPAC name of [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-isoquinolin-5-ylmethanone (CID 95559763) is [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-isoquinolin-5-ylmethanone.
What is the SMILES notation for [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-isoquinolin-5-ylmethanone?
The canonical SMILES for [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-isoquinolin-5-ylmethanone is O=C(c1cccc2cnccc12)N1CCC([C@H](O)c2cccs2)CC1.
What is the InChIKey of [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-isoquinolin-5-ylmethanone?
The InChIKey is ZWCVPKGARKIMJP-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20N2O2S/c23-19(18-5-2-12-25-18)14-7-10-22(11-8-14)20(24)17-4-1-3-15-13-21-9-6-16(15)17/h1-6,9,12-14,19,23H,7-8,10-11H2/t19-/m0/s1.
What are the key properties of [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-isoquinolin-5-ylmethanone?
[4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-isoquinolin-5-ylmethanone has a molecular weight of 352.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-isoquinolin-5-ylmethanone is sourced from PubChem (CID 95559763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).