6-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid

C20H20N2O5 — CID 45034139

IUPAC6-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)C(C(=O)NNC(=O)c2cc3ccccc3cc2O)C1
InChIInChI=1S/C20H20N2O5/c1-11-6-7-14(20(26)27)15(8-11)18(24)21-22-19(25)16-9-12-4-2-3-5-13(12)10-17(16)23/h2-6,9-10,14-15,23H,7-8H2,1H3,(H,21,24)(H,22,25)(H,26,27)
InChIKeyXIKQEWGMNSQLTP-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.36
Rot. Bonds3

About 6-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid

6-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 45034139) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 6-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID45034139
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name6-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CCC(C(=O)O)C(C(=O)NNC(=O)c2cc3ccccc3cc2O)C1
InChIInChI=1S/C20H20N2O5/c1-11-6-7-14(20(26)27)15(8-11)18(24)21-22-19(25)16-9-12-4-2-3-5-13(12)10-17(16)23/h2-6,9-10,14-15,23H,7-8H2,1H3,(H,21,24)(H,22,25)(H,26,27)
InChIKeyXIKQEWGMNSQLTP-UHFFFAOYSA-N
XLogP2.36
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 787405
2-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamoyl]benzoic acid
CID 969323
3-hydroxy-N'-(4-methylcyclohexen-1-yl)naphthalene-2-carbohydrazide
CID 3613240
N'-[2-(4-fluorophenyl)acetyl]-3-hydroxynaphthalene-2-carbohydrazide
CID 31725615
N'-(3-hydroxynaphthalene-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 43016628
3-hydroxy-N'-(4-methoxybenzoyl)naphthalene-2-carbohydrazide
CID 806093
6-[(4-chlorophenyl)carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid
CID 13388368
(1R,6R)-4-methyl-6-[[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1311027
4-[2-(3-hydroxynaphthalene-2-carbonyl)hydrazinyl]-4-oxobutanoate
CID 7034789
N'-[(1S,6R)-6-(4-fluorophenyl)-4-methylcyclohex-3-ene-1-carbonyl]benzohydrazide
CID 1278761
3-hydroxy-N'-[2-(3-methylphenoxy)acetyl]naphthalene-2-carbohydrazide
CID 27567090
3-hydroxy-N'-[(3S)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-carbohydrazide
CID 2119946

Frequently Asked Questions

What is the IUPAC name of 6-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid (CID 45034139) is 6-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid is CC1=CCC(C(=O)O)C(C(=O)NNC(=O)c2cc3ccccc3cc2O)C1.
What is the InChIKey of 6-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is XIKQEWGMNSQLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-11-6-7-14(20(26)27)15(8-11)18(24)21-22-19(25)16-9-12-4-2-3-5-13(12)10-17(16)23/h2-6,9-10,14-15,23H,7-8H2,1H3,(H,21,24)(H,22,25)(H,26,27).
What are the key properties of 6-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid?
6-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 2.36, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3-hydroxynaphthalene-2-carbonyl)amino]carbamoyl]-4-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 45034139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).