4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one

C19H21N3O — CID 167777405

IUPAC4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(CN2CCC(n3cccc3)CC2)c2ccccc12
InChIInChI=1S/C19H21N3O/c23-19-18-6-2-1-5-17(18)15(13-20-19)14-21-11-7-16(8-12-21)22-9-3-4-10-22/h1-6,9-10,13,16H,7-8,11-12,14H2,(H,20,23)
InChIKeyVOCKVNICQXBEID-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.17
Rot. Bonds3

About 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one

4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one (PubChem CID 167777405) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
PubChem CID167777405
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]cc(CN2CCC(n3cccc3)CC2)c2ccccc12
InChIInChI=1S/C19H21N3O/c23-19-18-6-2-1-5-17(18)15(13-20-19)14-21-11-7-16(8-12-21)22-9-3-4-10-22/h1-6,9-10,13,16H,7-8,11-12,14H2,(H,20,23)
InChIKeyVOCKVNICQXBEID-UHFFFAOYSA-N
XLogP3.17
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
CID 166265222
4-[[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]-2H-isoquinolin-1-one
CID 166265372
3-fluoro-4-[1-[(1-oxo-2H-isoquinolin-4-yl)methyl]piperidin-4-yl]oxybenzonitrile
CID 166265313
4-[(3-hydroxy-2-methylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
CID 166265323
4-[(3-methyl-3-phenylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one
CID 154850110
5-amino-2-[1-(1H-indol-3-ylmethyl)piperidin-4-yl]isoindole-1,3-dione
CID 20568894
4-[[2-(3,4-difluorophenyl)pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one
CID 154845372
2-[1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidin-3-yl]acetic acid
CID 66413002
4-[1-(1H-indol-3-ylmethyl)pyrrolidin-3-yl]-1,3-dihydrobenzimidazol-2-one
CID 155258244
3-[[4-(6-methylpyrazin-2-yl)piperidin-1-yl]methyl]-1H-indole
CID 124970706
4-ethyl-5-fluoro-6-[1-[(2-methylphenyl)methyl]piperidin-4-yl]oxy-2H-isoquinolin-1-one
CID 67743092
[1-(1H-indol-3-ylmethyl)piperidin-3-yl]methanol
CID 43817859

Frequently Asked Questions

What is the IUPAC name of 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
The IUPAC name of 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one (CID 167777405) is 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one is O=c1[nH]cc(CN2CCC(n3cccc3)CC2)c2ccccc12.
What is the InChIKey of 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
The InChIKey is VOCKVNICQXBEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c23-19-18-6-2-1-5-17(18)15(13-20-19)14-21-11-7-16(8-12-21)22-9-3-4-10-22/h1-6,9-10,13,16H,7-8,11-12,14H2,(H,20,23).
What are the key properties of 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one?
4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one has a molecular weight of 307.40 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-pyrrol-1-ylpiperidin-1-yl)methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 167777405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).