3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid

C26H36ClNO3 — CID 160966305

IUPAC3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid
SMILESCC(C)(C)CCc1ccc(C23CCCC(C)(C)C2=CN(CCC(=O)O)C(=O)C3)cc1Cl
InChIInChI=1S/C26H36ClNO3/c1-24(2,3)13-9-18-7-8-19(15-20(18)27)26-12-6-11-25(4,5)21(26)17-28(22(29)16-26)14-10-23(30)31/h7-8,15,17H,6,9-14,16H2,1-5H3,(H,30,31)
InChIKeySXRBKQJHPNJHAF-UHFFFAOYSA-N
MW446.03 g/mol
LogP6.36
Rot. Bonds6

About 3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid

3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid (PubChem CID 160966305) has the molecular formula C26H36ClNO3 and a molecular weight of 446.03 g/mol. Its IUPAC name is 3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid
PubChem CID160966305
Molecular FormulaC26H36ClNO3
Molecular Weight446.03 g/mol
Exact Mass445.24
IUPAC Name3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid
SMILESCC(C)(C)CCc1ccc(C23CCCC(C)(C)C2=CN(CCC(=O)O)C(=O)C3)cc1Cl
InChIInChI=1S/C26H36ClNO3/c1-24(2,3)13-9-18-7-8-19(15-20(18)27)26-12-6-11-25(4,5)21(26)17-28(22(29)16-26)14-10-23(30)31/h7-8,15,17H,6,9-14,16H2,1-5H3,(H,30,31)
InChIKeySXRBKQJHPNJHAF-UHFFFAOYSA-N
XLogP6.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.03
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4aR)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid
CID 160966303
4-[4-[(4S)-1-(2-carboxyethyl)-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-4-yl]-2-chlorophenyl]-2,2-dimethylbutanoic acid
CID 159785649
3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid
CID 139548735
ethyl 3-[8-butyl-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]propanoate;hydrochloride
CID 161063952
ethyl 3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8-[2-(dimethylamino)ethyl]-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]propanoate
CID 159171877
1-[2-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]ethyl]cyclopropane-1-carboxylic acid
CID 147399849
3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid
CID 139548664
4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-cyclohexyl-6-methyl-2-oxo-1H-pyrimidin-3-yl]butanoic acid
CID 121467302
3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid
CID 139548630
3-[(4aS)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,7-dimethyl-3-oxo-4,5,6,8-tetrahydroisoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 158289158
3-[(4aR)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,7-dimethyl-3-oxo-4,5,6,8-tetrahydroisoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 158289157
hydroxymethyl 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-prop-1-en-2-yl-3H-pyridin-1-yl]propanoate
CID 159279575

Frequently Asked Questions

What is the IUPAC name of 3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid?
The IUPAC name of 3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid (CID 160966305) is 3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid.
What is the SMILES notation for 3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid?
The canonical SMILES for 3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid is CC(C)(C)CCc1ccc(C23CCCC(C)(C)C2=CN(CCC(=O)O)C(=O)C3)cc1Cl.
What is the InChIKey of 3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid?
The InChIKey is SXRBKQJHPNJHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36ClNO3/c1-24(2,3)13-9-18-7-8-19(15-20(18)27)26-12-6-11-25(4,5)21(26)17-28(22(29)16-26)14-10-23(30)31/h7-8,15,17H,6,9-14,16H2,1-5H3,(H,30,31).
What are the key properties of 3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid?
3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid has a molecular weight of 446.03 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid is sourced from PubChem (CID 160966305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).