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

C18H15Cl3N2O3 — CID 54157557

IUPAC(2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(Cc1ccc(Cl)cc1)N[C@@H]1C[C@@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C18H15Cl3N2O3/c19-10-3-1-9(2-4-10)5-16(24)23-14-8-15(18(25)26)22-13-7-11(20)6-12(21)17(13)14/h1-4,6-7,14-15,22H,5,8H2,(H,23,24)(H,25,26)/t14-,15+/m1/s1
InChIKeyOMDXSCVBMWCLNN-CABCVRRESA-N
MW413.69 g/mol
LogP4.32
Rot. Bonds4

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

(2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 54157557) has the molecular formula C18H15Cl3N2O3 and a molecular weight of 413.69 g/mol. Its IUPAC name is (2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID54157557
Molecular FormulaC18H15Cl3N2O3
Molecular Weight413.69 g/mol
Exact Mass412.01
IUPAC Name(2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(Cc1ccc(Cl)cc1)N[C@@H]1C[C@@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C18H15Cl3N2O3/c19-10-3-1-9(2-4-10)5-16(24)23-14-8-15(18(25)26)22-13-7-11(20)6-12(21)17(13)14/h1-4,6-7,14-15,22H,5,8H2,(H,23,24)(H,25,26)/t14-,15+/m1/s1
InChIKeyOMDXSCVBMWCLNN-CABCVRRESA-N
XLogP4.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.69
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of (2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 54157557) is (2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for (2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is O=C(Cc1ccc(Cl)cc1)N[C@@H]1C[C@@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21.
What is the InChIKey of (2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is OMDXSCVBMWCLNN-CABCVRRESA-N. The full InChI is InChI=1S/C18H15Cl3N2O3/c19-10-3-1-9(2-4-10)5-16(24)23-14-8-15(18(25)26)22-13-7-11(20)6-12(21)17(13)14/h1-4,6-7,14-15,22H,5,8H2,(H,23,24)(H,25,26)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
(2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 413.69 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5,7-dichloro-4-[[2-(4-chlorophenyl)acetyl]amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 54157557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).