(1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one

C25H22N2O2 — CID 132933854

IUPAC(1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one
SMILESCc1ccc([C@@H]2C(=O)N(C(=O)c3ccccc3)N3CCc4ccccc4[C@@H]23)cc1
InChIInChI=1S/C25H22N2O2/c1-17-11-13-19(14-12-17)22-23-21-10-6-5-7-18(21)15-16-26(23)27(25(22)29)24(28)20-8-3-2-4-9-20/h2-14,22-23H,15-16H2,1H3/t22-,23-/m0/s1
InChIKeyOZQWBRNPNZURBI-GOTSBHOMSA-N
MW382.46 g/mol
LogP4.28
Rot. Bonds2

About (1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one

(1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one (PubChem CID 132933854) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is (1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one.

Molecular Properties

Compound Name(1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one
PubChem CID132933854
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name(1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one
SMILESCc1ccc([C@@H]2C(=O)N(C(=O)c3ccccc3)N3CCc4ccccc4[C@@H]23)cc1
InChIInChI=1S/C25H22N2O2/c1-17-11-13-19(14-12-17)22-23-21-10-6-5-7-18(21)15-16-26(23)27(25(22)29)24(28)20-8-3-2-4-9-20/h2-14,22-23H,15-16H2,1H3/t22-,23-/m0/s1
InChIKeyOZQWBRNPNZURBI-GOTSBHOMSA-N
XLogP4.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-(3-benzoyl-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-ylidene)-3-(4-methylphenyl)propanoate
CID 57384186
methyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate
CID 122375017
[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 46095510
[4-(2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)piperidin-1-yl]-phenylmethanone
CID 21240902
[3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772834
furan-2-yl-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 42691571
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92767919
(1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one
CID 91826608
1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
CID 92818850
(3Z)-4-benzoyl-3-[(4-chlorophenyl)methylidene]-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinolin-2-one
CID 132513003
2-methyl-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 23568852
(5S)-5-amino-3-methyl-2,5-dihydro-1H-3-benzazepin-4-one;(2S,3S)-2,3-dihydroxy-2,3-bis(4-methylbenzoyl)butanedioic acid
CID 131727232

Frequently Asked Questions

What is the IUPAC name of (1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one?
The IUPAC name of (1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one (CID 132933854) is (1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one.
What is the SMILES notation for (1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one?
The canonical SMILES for (1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one is Cc1ccc([C@@H]2C(=O)N(C(=O)c3ccccc3)N3CCc4ccccc4[C@@H]23)cc1.
What is the InChIKey of (1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one?
The InChIKey is OZQWBRNPNZURBI-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-17-11-13-19(14-12-17)22-23-21-10-6-5-7-18(21)15-16-26(23)27(25(22)29)24(28)20-8-3-2-4-9-20/h2-14,22-23H,15-16H2,1H3/t22-,23-/m0/s1.
What are the key properties of (1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one?
(1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one has a molecular weight of 382.46 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one is sourced from PubChem (CID 132933854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).