1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carboxylic acid

C20H25NO3 — CID 90724980

IUPAC1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carboxylic acid
SMILESCC1(C)Cc2ccc(C(=O)O)cc2C(CC(=O)C2CCCCC2)=N1
InChIInChI=1S/C20H25NO3/c1-20(2)12-15-9-8-14(19(23)24)10-16(15)17(21-20)11-18(22)13-6-4-3-5-7-13/h8-10,13H,3-7,11-12H2,1-2H3,(H,23,24)
InChIKeySEVKMMHJBBEBIT-UHFFFAOYSA-N
MW327.42 g/mol
LogP4.05
Rot. Bonds4

About 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carboxylic acid

1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carboxylic acid (PubChem CID 90724980) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carboxylic acid
PubChem CID90724980
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carboxylic acid
SMILESCC1(C)Cc2ccc(C(=O)O)cc2C(CC(=O)C2CCCCC2)=N1
InChIInChI=1S/C20H25NO3/c1-20(2)12-15-9-8-14(19(23)24)10-16(15)17(21-20)11-18(22)13-6-4-3-5-7-13/h8-10,13H,3-7,11-12H2,1-2H3,(H,23,24)
InChIKeySEVKMMHJBBEBIT-UHFFFAOYSA-N
XLogP4.05
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[(Z)-N-Ethoxy-C-ethylcarbonimidoyl]-3,5-dioxocyclohexyl]-3,5-dimethylbenzoic acid
CID 165363624
4-[3-(3,5,5,8,8-Pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
CID 44275156
4-[(E)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 9863934
4-[[(E)-Methoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 9886137
4-[[(E)-Allyloxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10135960
4-[(Z)-N-methoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 10523774
4-[Hydroxyimino-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)]benzoic acid
CID 11793226
4-[[(Z)-Methoxyimino]-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10499086
4-[[(E)-tert-Butoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10598286
4-[[(E)-Ethoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10620598
4-[(Z)-N-ethoxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]benzoic acid
CID 10644298
4-[5-(5,5,8,8-Tetramethyl-6,7-dihydronaphthalen-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]benzoic acid
CID 11810942

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carboxylic acid?
The IUPAC name of 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carboxylic acid (CID 90724980) is 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carboxylic acid is CC1(C)Cc2ccc(C(=O)O)cc2C(CC(=O)C2CCCCC2)=N1.
What is the InChIKey of 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carboxylic acid?
The InChIKey is SEVKMMHJBBEBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-20(2)12-15-9-8-14(19(23)24)10-16(15)17(21-20)11-18(22)13-6-4-3-5-7-13/h8-10,13H,3-7,11-12H2,1-2H3,(H,23,24).
What are the key properties of 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carboxylic acid?
1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carboxylic acid has a molecular weight of 327.42 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexyl-2-oxoethyl)-3,3-dimethyl-4H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 90724980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).