2-(1-benzhydrylpiperidin-4-yl)-6-(diethylamino)-3,4-dihydroisoquinolin-1-one

C31H37N3O — CID 164880578

IUPAC2-(1-benzhydrylpiperidin-4-yl)-6-(diethylamino)-3,4-dihydroisoquinolin-1-one
SMILESCCN(CC)c1ccc2c(c1)CCN(C1CCN(C(c3ccccc3)c3ccccc3)CC1)C2=O
InChIInChI=1S/C31H37N3O/c1-3-32(4-2)28-15-16-29-26(23-28)17-22-34(31(29)35)27-18-20-33(21-19-27)30(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-16,23,27,30H,3-4,17-22H2,1-2H3
InChIKeyYIQYGCGKEGEOQS-UHFFFAOYSA-N
MW467.66 g/mol
LogP5.79
Rot. Bonds7

About 2-(1-benzhydrylpiperidin-4-yl)-6-(diethylamino)-3,4-dihydroisoquinolin-1-one

2-(1-benzhydrylpiperidin-4-yl)-6-(diethylamino)-3,4-dihydroisoquinolin-1-one (PubChem CID 164880578) has the molecular formula C31H37N3O and a molecular weight of 467.66 g/mol. Its IUPAC name is 2-(1-benzhydrylpiperidin-4-yl)-6-(diethylamino)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(1-benzhydrylpiperidin-4-yl)-6-(diethylamino)-3,4-dihydroisoquinolin-1-one
PubChem CID164880578
Molecular FormulaC31H37N3O
Molecular Weight467.66 g/mol
Exact Mass467.29
IUPAC Name2-(1-benzhydrylpiperidin-4-yl)-6-(diethylamino)-3,4-dihydroisoquinolin-1-one
SMILESCCN(CC)c1ccc2c(c1)CCN(C1CCN(C(c3ccccc3)c3ccccc3)CC1)C2=O
InChIInChI=1S/C31H37N3O/c1-3-32(4-2)28-15-16-29-26(23-28)17-22-34(31(29)35)27-18-20-33(21-19-27)30(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-16,23,27,30H,3-4,17-22H2,1-2H3
InChIKeyYIQYGCGKEGEOQS-UHFFFAOYSA-N
XLogP5.79
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[[4-[4-[[4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]-[3-[4-[[4-(6-fluoro-3-oxo-1H-isoindol-2-yl)piperidin-1-yl]-phenylmethyl]phenyl]phenyl]methyl]piperidin-4-yl]-5-(diethylamino)-3H-isoindol-1-one
CID 164880585
6-[(4-benzhydrylpiperazin-1-yl)methyl]-N,N-diethyl-7,8-dihydronaphthalen-2-amine
CID 13179623
2-(1-benzylpiperidin-4-yl)-3,4-dihydroisoquinolin-1-one
CID 21430540
2-[(4-benzhydrylpiperazin-1-yl)iminomethyl]-5-(diethylamino)phenol
CID 3122939
2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-6-phenyl-3,4-dihydroisoquinolin-1-one
CID 25222326
3-(1-benzhydrylpiperidin-4-yl)-2H-benzimidazole-1-carbaldehyde
CID 174442153
4-(6-hydroxy-1-oxo-3,4-dihydroisoquinolin-2-yl)cyclohexane-1-carboxylic acid
CID 71089934
N-ethyl-3-fluoro-4-[1-oxo-2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25222219
2-(1-benzhydrylazetidin-3-yl)-N,N-dimethyl-3,4-dihydro-1H-isoquinolin-6-amine
CID 164880589
3-fluoro-N-methyl-4-[1-oxo-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide
CID 57438758
2-cyclopentyl-6-[2-(fluoromethylidene)butoxy]-3,4-dihydroisoquinolin-1-one
CID 160534743
3-(1-benzhydrylpiperidin-4-yl)-7-nitro-1,2,4,5-tetrahydro-3-benzazepine
CID 164880624

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzhydrylpiperidin-4-yl)-6-(diethylamino)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(1-benzhydrylpiperidin-4-yl)-6-(diethylamino)-3,4-dihydroisoquinolin-1-one (CID 164880578) is 2-(1-benzhydrylpiperidin-4-yl)-6-(diethylamino)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(1-benzhydrylpiperidin-4-yl)-6-(diethylamino)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(1-benzhydrylpiperidin-4-yl)-6-(diethylamino)-3,4-dihydroisoquinolin-1-one is CCN(CC)c1ccc2c(c1)CCN(C1CCN(C(c3ccccc3)c3ccccc3)CC1)C2=O.
What is the InChIKey of 2-(1-benzhydrylpiperidin-4-yl)-6-(diethylamino)-3,4-dihydroisoquinolin-1-one?
The InChIKey is YIQYGCGKEGEOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O/c1-3-32(4-2)28-15-16-29-26(23-28)17-22-34(31(29)35)27-18-20-33(21-19-27)30(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-16,23,27,30H,3-4,17-22H2,1-2H3.
What are the key properties of 2-(1-benzhydrylpiperidin-4-yl)-6-(diethylamino)-3,4-dihydroisoquinolin-1-one?
2-(1-benzhydrylpiperidin-4-yl)-6-(diethylamino)-3,4-dihydroisoquinolin-1-one has a molecular weight of 467.66 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzhydrylpiperidin-4-yl)-6-(diethylamino)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 164880578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).