(2S,4R)-4-(N-acetyl-4-aminoanilino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C18H17Cl2N3O3 — CID 54482143

IUPAC(2S,4R)-4-(N-acetyl-4-aminoanilino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCC(=O)N(c1ccc(N)cc1)[C@@H]1C[C@@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C18H17Cl2N3O3/c1-9(24)23(12-4-2-11(21)3-5-12)16-8-15(18(25)26)22-14-7-10(19)6-13(20)17(14)16/h2-7,15-16,22H,8,21H2,1H3,(H,25,26)/t15-,16+/m0/s1
InChIKeyXPTCIEMSDIKWPS-JKSUJKDBSA-N
MW394.26 g/mol
LogP3.94
Rot. Bonds3

About (2S,4R)-4-(N-acetyl-4-aminoanilino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

(2S,4R)-4-(N-acetyl-4-aminoanilino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 54482143) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is (2S,4R)-4-(N-acetyl-4-aminoanilino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(N-acetyl-4-aminoanilino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID54482143
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC Name(2S,4R)-4-(N-acetyl-4-aminoanilino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCC(=O)N(c1ccc(N)cc1)[C@@H]1C[C@@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C18H17Cl2N3O3/c1-9(24)23(12-4-2-11(21)3-5-12)16-8-15(18(25)26)22-14-7-10(19)6-13(20)17(14)16/h2-7,15-16,22H,8,21H2,1H3,(H,25,26)/t15-,16+/m0/s1
InChIKeyXPTCIEMSDIKWPS-JKSUJKDBSA-N
XLogP3.94
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(N-acetyl-4-aminoanilino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(N-acetyl-4-aminoanilino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 54482143) is (2S,4R)-4-(N-acetyl-4-aminoanilino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(N-acetyl-4-aminoanilino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(N-acetyl-4-aminoanilino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is CC(=O)N(c1ccc(N)cc1)[C@@H]1C[C@@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21.
What is the InChIKey of (2S,4R)-4-(N-acetyl-4-aminoanilino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is XPTCIEMSDIKWPS-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c1-9(24)23(12-4-2-11(21)3-5-12)16-8-15(18(25)26)22-14-7-10(19)6-13(20)17(14)16/h2-7,15-16,22H,8,21H2,1H3,(H,25,26)/t15-,16+/m0/s1.
What are the key properties of (2S,4R)-4-(N-acetyl-4-aminoanilino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
(2S,4R)-4-(N-acetyl-4-aminoanilino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 394.26 g/mol, XLogP of 3.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(N-acetyl-4-aminoanilino)-5,7-dichloro-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 54482143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).