3-[[4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]phenyl]methyl]piperidin-2-one

C28H28N2O2 — CID 110253921

IUPAC3-[[4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]phenyl]methyl]piperidin-2-one
SMILESO=C1NCCCC1Cc1ccc(-c2cccc(C(=O)N3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C28H28N2O2/c31-27-24(9-4-15-29-27)17-20-10-12-22(13-11-20)23-7-3-8-25(18-23)28(32)30-16-14-21-5-1-2-6-26(21)19-30/h1-3,5-8,10-13,18,24H,4,9,14-17,19H2,(H,29,31)
InChIKeyCBMCUZUCLYEGIV-UHFFFAOYSA-N
MW424.54 g/mol
LogP4.62
Rot. Bonds4

About 3-[[4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]phenyl]methyl]piperidin-2-one

3-[[4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]phenyl]methyl]piperidin-2-one (PubChem CID 110253921) has the molecular formula C28H28N2O2 and a molecular weight of 424.54 g/mol. Its IUPAC name is 3-[[4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name3-[[4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]phenyl]methyl]piperidin-2-one
PubChem CID110253921
Molecular FormulaC28H28N2O2
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Name3-[[4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]phenyl]methyl]piperidin-2-one
SMILESO=C1NCCCC1Cc1ccc(-c2cccc(C(=O)N3CCc4ccccc4C3)c2)cc1
InChIInChI=1S/C28H28N2O2/c31-27-24(9-4-15-29-27)17-20-10-12-22(13-11-20)23-7-3-8-25(18-23)28(32)30-16-14-21-5-1-2-6-26(21)19-30/h1-3,5-8,10-13,18,24H,4,9,14-17,19H2,(H,29,31)
InChIKeyCBMCUZUCLYEGIV-UHFFFAOYSA-N
XLogP4.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[[4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]phenyl]methyl]piperidin-2-one with MolForge

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Related Compounds

N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-3-[4-[(2-oxopiperidin-3-yl)methyl]phenyl]benzamide
CID 110253955
N-benzyl-N-methyl-3-[4-[(2-oxopiperidin-3-yl)methyl]phenyl]benzamide
CID 110253925
(6R)-1-(3-fluorobenzoyl)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92569606
3-(2,3-dihydro-1H-inden-5-ylmethyl)piperidin-2-one
CID 104679081
3-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methyl]imidazolidine-2,4-dione
CID 27659652
(3R)-3-[(4-fluorophenyl)methyl]piperidin-2-one
CID 93477738
(6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one
CID 92561058
(3R)-3-[(4-bromophenyl)methyl]piperidin-2-one
CID 124593006
10-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(3-methylbenzoyl)-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 156612135
5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one;hydrochloride
CID 68784426
3,4-dihydro-1H-isoquinolin-2-yl-(3-pyrimidin-2-yloxyphenyl)methanone
CID 162661158
4-(3-phenylbenzoyl)-3-propan-2-ylpiperazin-2-one
CID 110873351

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]phenyl]methyl]piperidin-2-one?
The IUPAC name of 3-[[4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]phenyl]methyl]piperidin-2-one (CID 110253921) is 3-[[4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]phenyl]methyl]piperidin-2-one.
What is the SMILES notation for 3-[[4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]phenyl]methyl]piperidin-2-one?
The canonical SMILES for 3-[[4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]phenyl]methyl]piperidin-2-one is O=C1NCCCC1Cc1ccc(-c2cccc(C(=O)N3CCc4ccccc4C3)c2)cc1.
What is the InChIKey of 3-[[4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]phenyl]methyl]piperidin-2-one?
The InChIKey is CBMCUZUCLYEGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2/c31-27-24(9-4-15-29-27)17-20-10-12-22(13-11-20)23-7-3-8-25(18-23)28(32)30-16-14-21-5-1-2-6-26(21)19-30/h1-3,5-8,10-13,18,24H,4,9,14-17,19H2,(H,29,31).
What are the key properties of 3-[[4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]phenyl]methyl]piperidin-2-one?
3-[[4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]phenyl]methyl]piperidin-2-one has a molecular weight of 424.54 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]phenyl]methyl]piperidin-2-one is sourced from PubChem (CID 110253921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).