3-[[hydroxy-(1-oxo-4a,7-dihydro-4H-naphthalen-2-yl)methyl]-methylamino]-5-methylcyclohexa-1,3-diene-1-carboxylic acid

C20H23NO4 — CID 123220978

IUPAC3-[[hydroxy-(1-oxo-4a,7-dihydro-4H-naphthalen-2-yl)methyl]-methylamino]-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1C=C(N(C)C(O)C2=CCC3C=CCC=C3C2=O)C=C(C(=O)O)C1
InChIInChI=1S/C20H23NO4/c1-12-9-14(20(24)25)11-15(10-12)21(2)19(23)17-8-7-13-5-3-4-6-16(13)18(17)22/h3,5-6,8,10-13,19,23H,4,7,9H2,1-2H3,(H,24,25)
InChIKeyAPAIVXZOUOKJOL-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.57
Rot. Bonds4

About 3-[[hydroxy-(1-oxo-4a,7-dihydro-4H-naphthalen-2-yl)methyl]-methylamino]-5-methylcyclohexa-1,3-diene-1-carboxylic acid

3-[[hydroxy-(1-oxo-4a,7-dihydro-4H-naphthalen-2-yl)methyl]-methylamino]-5-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 123220978) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[[hydroxy-(1-oxo-4a,7-dihydro-4H-naphthalen-2-yl)methyl]-methylamino]-5-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-[[hydroxy-(1-oxo-4a,7-dihydro-4H-naphthalen-2-yl)methyl]-methylamino]-5-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID123220978
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name3-[[hydroxy-(1-oxo-4a,7-dihydro-4H-naphthalen-2-yl)methyl]-methylamino]-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1C=C(N(C)C(O)C2=CCC3C=CCC=C3C2=O)C=C(C(=O)O)C1
InChIInChI=1S/C20H23NO4/c1-12-9-14(20(24)25)11-15(10-12)21(2)19(23)17-8-7-13-5-3-4-6-16(13)18(17)22/h3,5-6,8,10-13,19,23H,4,7,9H2,1-2H3,(H,24,25)
InChIKeyAPAIVXZOUOKJOL-UHFFFAOYSA-N
XLogP2.57
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-methylcyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 149049652
3-methylcyclopentene-1-carboxylic acid
CID 12779737
4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid
CID 59477065
methyl 3-methyl-5-oxocyclopentene-1-carboxylate
CID 90775722
methyl 2-hydroxy-2-(3-methylcyclobuten-1-yl)acetate
CID 23506137
3-[[1-(1-cyclopropylethyl)azetidin-3-yl]-methylamino]cyclohexa-1,3-diene-1-carboxylic acid
CID 90854405
2-[cyclobuten-1-yl(methyl)amino]-3-hydroxybutanoic acid
CID 174368010
3-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid
CID 162158340
3,6-dimethylcyclohexa-1,5-diene-1-carboxylic acid
CID 123404809
2-(4-chlorocyclohexa-1,5-dien-1-yl)-2-(dimethylamino)acetic acid
CID 91085810
(4S)-4-[(1R,2S)-1,2-dihydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]cyclohexene-1-carboxylic acid
CID 102285224
5-ethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 126711810

Frequently Asked Questions

What is the IUPAC name of 3-[[hydroxy-(1-oxo-4a,7-dihydro-4H-naphthalen-2-yl)methyl]-methylamino]-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 3-[[hydroxy-(1-oxo-4a,7-dihydro-4H-naphthalen-2-yl)methyl]-methylamino]-5-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 123220978) is 3-[[hydroxy-(1-oxo-4a,7-dihydro-4H-naphthalen-2-yl)methyl]-methylamino]-5-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 3-[[hydroxy-(1-oxo-4a,7-dihydro-4H-naphthalen-2-yl)methyl]-methylamino]-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 3-[[hydroxy-(1-oxo-4a,7-dihydro-4H-naphthalen-2-yl)methyl]-methylamino]-5-methylcyclohexa-1,3-diene-1-carboxylic acid is CC1C=C(N(C)C(O)C2=CCC3C=CCC=C3C2=O)C=C(C(=O)O)C1.
What is the InChIKey of 3-[[hydroxy-(1-oxo-4a,7-dihydro-4H-naphthalen-2-yl)methyl]-methylamino]-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is APAIVXZOUOKJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-12-9-14(20(24)25)11-15(10-12)21(2)19(23)17-8-7-13-5-3-4-6-16(13)18(17)22/h3,5-6,8,10-13,19,23H,4,7,9H2,1-2H3,(H,24,25).
What are the key properties of 3-[[hydroxy-(1-oxo-4a,7-dihydro-4H-naphthalen-2-yl)methyl]-methylamino]-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
3-[[hydroxy-(1-oxo-4a,7-dihydro-4H-naphthalen-2-yl)methyl]-methylamino]-5-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[hydroxy-(1-oxo-4a,7-dihydro-4H-naphthalen-2-yl)methyl]-methylamino]-5-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 123220978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).