3,3-dimethyl-1-phenacyl-4H-isoquinoline-6-carboxylic acid

C20H19NO3 — CID 91485949

IUPAC3,3-dimethyl-1-phenacyl-4H-isoquinoline-6-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)ccc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C20H19NO3/c1-20(2)12-15-10-14(19(23)24)8-9-16(15)17(21-20)11-18(22)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyTWDODBUXRKOAJT-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.78
Rot. Bonds4

About 3,3-dimethyl-1-phenacyl-4H-isoquinoline-6-carboxylic acid

3,3-dimethyl-1-phenacyl-4H-isoquinoline-6-carboxylic acid (PubChem CID 91485949) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-phenacyl-4H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-1-phenacyl-4H-isoquinoline-6-carboxylic acid
PubChem CID91485949
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name3,3-dimethyl-1-phenacyl-4H-isoquinoline-6-carboxylic acid
SMILESCC1(C)Cc2cc(C(=O)O)ccc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C20H19NO3/c1-20(2)12-15-10-14(19(23)24)8-9-16(15)17(21-20)11-18(22)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,23,24)
InChIKeyTWDODBUXRKOAJT-UHFFFAOYSA-N
XLogP3.78
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(Z)-N-hydroxy-C-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]naphthalene-2-carboxylic acid
CID 9887303
SR11254
CID 9887304
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-[[(E)-Butoxyimino]-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10137005
4-{(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-[(E)-propoxyimino]-methyl}-benzoic acid
CID 10294841
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
1-{[(3-Methylbenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 9559952
1-{[(4-Methylbenzoyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 9581709

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-phenacyl-4H-isoquinoline-6-carboxylic acid?
The IUPAC name of 3,3-dimethyl-1-phenacyl-4H-isoquinoline-6-carboxylic acid (CID 91485949) is 3,3-dimethyl-1-phenacyl-4H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-1-phenacyl-4H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-1-phenacyl-4H-isoquinoline-6-carboxylic acid is CC1(C)Cc2cc(C(=O)O)ccc2C(CC(=O)c2ccccc2)=N1.
What is the InChIKey of 3,3-dimethyl-1-phenacyl-4H-isoquinoline-6-carboxylic acid?
The InChIKey is TWDODBUXRKOAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-20(2)12-15-10-14(19(23)24)8-9-16(15)17(21-20)11-18(22)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3,(H,23,24).
What are the key properties of 3,3-dimethyl-1-phenacyl-4H-isoquinoline-6-carboxylic acid?
3,3-dimethyl-1-phenacyl-4H-isoquinoline-6-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-phenacyl-4H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 91485949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).