8-[(8-chloroisoquinoline-4-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C21H17ClN2O3 — CID 167753842

IUPAC8-[(8-chloroisoquinoline-4-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(NC(=O)c1cncc3c(Cl)cccc13)CCC2
InChIInChI=1S/C21H17ClN2O3/c22-18-5-2-4-14-16(18)10-23-11-17(14)20(25)24-19-6-1-3-12-7-8-13(21(26)27)9-15(12)19/h2,4-5,7-11,19H,1,3,6H2,(H,24,25)(H,26,27)
InChIKeyLQYMPHDSWFHQEU-UHFFFAOYSA-N
MW380.83 g/mol
LogP4.39
Rot. Bonds3

About 8-[(8-chloroisoquinoline-4-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

8-[(8-chloroisoquinoline-4-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 167753842) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is 8-[(8-chloroisoquinoline-4-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name8-[(8-chloroisoquinoline-4-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID167753842
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name8-[(8-chloroisoquinoline-4-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(NC(=O)c1cncc3c(Cl)cccc13)CCC2
InChIInChI=1S/C21H17ClN2O3/c22-18-5-2-4-14-16(18)10-23-11-17(14)20(25)24-19-6-1-3-12-7-8-13(21(26)27)9-15(12)19/h2,4-5,7-11,19H,1,3,6H2,(H,24,25)(H,26,27)
InChIKeyLQYMPHDSWFHQEU-UHFFFAOYSA-N
XLogP4.39
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 8-[(8-chloroisoquinoline-4-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid with MolForge

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Related Compounds

5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate
CID 162002147
(3R)-3-(naphthalene-1-carbonylamino)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 66799120
3-[(2-chloro-6-methylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505698
8-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carbonylamino)-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 166304229
(3R)-3-[(2-chloro-4-methoxybenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505366
3-[[2-(2-chlorophenyl)acetyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 66798621
(3R)-3-[(2,6-dimethylbenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505364
3-chloro-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 11266613
2-chloro-N-[(1R)-7-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 46936041
2,5-dichloro-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 2124760
(3R)-3-[[(1S)-1,2,3,4-tetrahydronaphthalene-1-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 66798644
3,5-dichloro-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 7428902

Frequently Asked Questions

What is the IUPAC name of 8-[(8-chloroisoquinoline-4-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 8-[(8-chloroisoquinoline-4-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 167753842) is 8-[(8-chloroisoquinoline-4-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 8-[(8-chloroisoquinoline-4-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 8-[(8-chloroisoquinoline-4-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(NC(=O)c1cncc3c(Cl)cccc13)CCC2.
What is the InChIKey of 8-[(8-chloroisoquinoline-4-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is LQYMPHDSWFHQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c22-18-5-2-4-14-16(18)10-23-11-17(14)20(25)24-19-6-1-3-12-7-8-13(21(26)27)9-15(12)19/h2,4-5,7-11,19H,1,3,6H2,(H,24,25)(H,26,27).
What are the key properties of 8-[(8-chloroisoquinoline-4-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
8-[(8-chloroisoquinoline-4-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 380.83 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(8-chloroisoquinoline-4-carbonyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 167753842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).