5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C19H18Cl2N2O4 — CID 19747420

IUPAC5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCOc1ccc(CC(=O)NC2CC(C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1
InChIInChI=1S/C19H18Cl2N2O4/c1-27-12-4-2-10(3-5-12)6-17(24)23-15-9-16(19(25)26)22-14-8-11(20)7-13(21)18(14)15/h2-5,7-8,15-16,22H,6,9H2,1H3,(H,23,24)(H,25,26)
InChIKeyCBQIALPYICPTEX-UHFFFAOYSA-N
MW409.27 g/mol
LogP3.67
Rot. Bonds5

About 5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 19747420) has the molecular formula C19H18Cl2N2O4 and a molecular weight of 409.27 g/mol. Its IUPAC name is 5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID19747420
Molecular FormulaC19H18Cl2N2O4
Molecular Weight409.27 g/mol
Exact Mass408.06
IUPAC Name5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCOc1ccc(CC(=O)NC2CC(C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1
InChIInChI=1S/C19H18Cl2N2O4/c1-27-12-4-2-10(3-5-12)6-17(24)23-15-9-16(19(25)26)22-14-8-11(20)7-13(21)18(14)15/h2-5,7-8,15-16,22H,6,9H2,1H3,(H,23,24)(H,25,26)
InChIKeyCBQIALPYICPTEX-UHFFFAOYSA-N
XLogP3.67
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of 5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 19747420) is 5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for 5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is COc1ccc(CC(=O)NC2CC(C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1.
What is the InChIKey of 5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is CBQIALPYICPTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4/c1-27-12-4-2-10(3-5-12)6-17(24)23-15-9-16(19(25)26)22-14-8-11(20)7-13(21)18(14)15/h2-5,7-8,15-16,22H,6,9H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 409.27 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-[[2-(4-methoxyphenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 19747420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).