1-phenyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylethanone

C22H23NO — CID 90951302

IUPAC1-phenyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylethanone
SMILESO=C(CC1=NC2(CCCCC2)Cc2ccccc21)c1ccccc1
InChIInChI=1S/C22H23NO/c24-21(17-9-3-1-4-10-17)15-20-19-12-6-5-11-18(19)16-22(23-20)13-7-2-8-14-22/h1,3-6,9-12H,2,7-8,13-16H2
InChIKeyDOOOPDOLJXQLAT-UHFFFAOYSA-N
MW317.43 g/mol
LogP5.01
Rot. Bonds3

About 1-phenyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylethanone

1-phenyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylethanone (PubChem CID 90951302) has the molecular formula C22H23NO and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-phenyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylethanone.

Molecular Properties

Compound Name1-phenyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylethanone
PubChem CID90951302
Molecular FormulaC22H23NO
Molecular Weight317.43 g/mol
Exact Mass317.18
IUPAC Name1-phenyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylethanone
SMILESO=C(CC1=NC2(CCCCC2)Cc2ccccc21)c1ccccc1
InChIInChI=1S/C22H23NO/c24-21(17-9-3-1-4-10-17)15-20-19-12-6-5-11-18(19)16-22(23-20)13-7-2-8-14-22/h1,3-6,9-12H,2,7-8,13-16H2
InChIKeyDOOOPDOLJXQLAT-UHFFFAOYSA-N
XLogP5.01
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.43
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)(phenyl)methanone
CID 720205
1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one
CID 2865089
2,3-Dihydro-1-aza-benzo[de]anthracen-7-one
CID 636991
1-Acetyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione
CID 135423664
N-[(2-methylphenyl)(phenyl)methylene]benzamide
CID 4197856
16-Azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one
CID 5242334
2-(1-Oxo-4-propan-2-yliminonaphthalen-2-yl)-4-propan-2-yliminonaphthalen-1-one
CID 44465701
2-(1-Oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one
CID 46180669
10-Phenyl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 2856914
10-Iminophenanthren-9-one
CID 283892
N-benzhydrylidenebenzamide
CID 282096
2'-Oxidospiro[cyclohexane-1,3'-isoquinolin-2-ium]-4'-one
CID 3075494

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylethanone?
The IUPAC name of 1-phenyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylethanone (CID 90951302) is 1-phenyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylethanone.
What is the SMILES notation for 1-phenyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylethanone?
The canonical SMILES for 1-phenyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylethanone is O=C(CC1=NC2(CCCCC2)Cc2ccccc21)c1ccccc1.
What is the InChIKey of 1-phenyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylethanone?
The InChIKey is DOOOPDOLJXQLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO/c24-21(17-9-3-1-4-10-17)15-20-19-12-6-5-11-18(19)16-22(23-20)13-7-2-8-14-22/h1,3-6,9-12H,2,7-8,13-16H2.
What are the key properties of 1-phenyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylethanone?
1-phenyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylethanone has a molecular weight of 317.43 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylethanone is sourced from PubChem (CID 90951302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).