[1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C29H30N2O2 — CID 46404619

IUPAC[1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCCC(C(=O)N3Cc4ccccc4C(c4ccccc4)C3)C2)cc1
InChIInChI=1S/C29H30N2O2/c1-21-13-15-23(16-14-21)28(32)30-17-7-11-25(19-30)29(33)31-18-24-10-5-6-12-26(24)27(20-31)22-8-3-2-4-9-22/h2-6,8-10,12-16,25,27H,7,11,17-20H2,1H3
InChIKeyIPEVQSDQSXRYDE-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.02
Rot. Bonds3

About [1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

[1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 46404619) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is [1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID46404619
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name[1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCCC(C(=O)N3Cc4ccccc4C(c4ccccc4)C3)C2)cc1
InChIInChI=1S/C29H30N2O2/c1-21-13-15-23(16-14-21)28(32)30-17-7-11-25(19-30)29(33)31-18-24-10-5-6-12-26(24)27(20-31)22-8-3-2-4-9-22/h2-6,8-10,12-16,25,27H,7,11,17-20H2,1H3
InChIKeyIPEVQSDQSXRYDE-UHFFFAOYSA-N
XLogP5.02
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 120746950
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 119412708
methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78861318
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
[4-(methylamino)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 119563251
methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 47027047
[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 139012650
(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 120815084
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 120656131
1-(4-methylbenzoyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)piperidine-3-carboxamide
CID 55622704

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 46404619) is [1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is Cc1ccc(C(=O)N2CCCC(C(=O)N3Cc4ccccc4C(c4ccccc4)C3)C2)cc1.
What is the InChIKey of [1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is IPEVQSDQSXRYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-21-13-15-23(16-14-21)28(32)30-17-7-11-25(19-30)29(33)31-18-24-10-5-6-12-26(24)27(20-31)22-8-3-2-4-9-22/h2-6,8-10,12-16,25,27H,7,11,17-20H2,1H3.
What are the key properties of [1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 438.57 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylbenzoyl)piperidin-3-yl]-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 46404619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).