(4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,4-dimethoxyphenyl)methanone

C24H28ClNO3 — CID 4677807

IUPAC(4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC3(Cl)CCCCC3C2c2ccccc2)cc1OC
InChIInChI=1S/C24H28ClNO3/c1-28-20-12-11-18(16-21(20)29-2)23(27)26-15-14-24(25)13-7-6-10-19(24)22(26)17-8-4-3-5-9-17/h3-5,8-9,11-12,16,19,22H,6-7,10,13-15H2,1-2H3
InChIKeyJKAIHNBLNWWOSE-UHFFFAOYSA-N
MW413.95 g/mol
LogP5.46
Rot. Bonds4

About (4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,4-dimethoxyphenyl)methanone

(4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,4-dimethoxyphenyl)methanone (PubChem CID 4677807) has the molecular formula C24H28ClNO3 and a molecular weight of 413.95 g/mol. Its IUPAC name is (4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name(4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,4-dimethoxyphenyl)methanone
PubChem CID4677807
Molecular FormulaC24H28ClNO3
Molecular Weight413.95 g/mol
Exact Mass413.18
IUPAC Name(4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC3(Cl)CCCCC3C2c2ccccc2)cc1OC
InChIInChI=1S/C24H28ClNO3/c1-28-20-12-11-18(16-21(20)29-2)23(27)26-15-14-24(25)13-7-6-10-19(24)22(26)17-8-4-3-5-9-17/h3-5,8-9,11-12,16,19,22H,6-7,10,13-15H2,1-2H3
InChIKeyJKAIHNBLNWWOSE-UHFFFAOYSA-N
XLogP5.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,5-dimethoxyphenyl)methanone
CID 4677808
[(1S,4aR,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 42504602
[(1R,4aR,8aR)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 98309746
[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 3844893
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
4-(3,4-dimethoxybenzoyl)-3-phenylpiperazin-2-one
CID 110644585
[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone
CID 7530145
[2-(2-chloroethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 63393532
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
(3,4-dimethoxyphenyl)-[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51856046
(3,4-dimethoxyphenyl)-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
CID 53193381

Frequently Asked Questions

What is the IUPAC name of (4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of (4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,4-dimethoxyphenyl)methanone (CID 4677807) is (4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for (4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for (4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCC3(Cl)CCCCC3C2c2ccccc2)cc1OC.
What is the InChIKey of (4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,4-dimethoxyphenyl)methanone?
The InChIKey is JKAIHNBLNWWOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClNO3/c1-28-20-12-11-18(16-21(20)29-2)23(27)26-15-14-24(25)13-7-6-10-19(24)22(26)17-8-4-3-5-9-17/h3-5,8-9,11-12,16,19,22H,6-7,10,13-15H2,1-2H3.
What are the key properties of (4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,4-dimethoxyphenyl)methanone?
(4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,4-dimethoxyphenyl)methanone has a molecular weight of 413.95 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 4677807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).