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

C17H20Cl2N2O3 — CID 15168510

IUPAC(2R,4S)-5,7-dichloro-4-(cyclohexanecarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)C1CCCCC1
InChIInChI=1S/C17H20Cl2N2O3/c18-10-6-11(19)15-12(7-10)20-14(17(23)24)8-13(15)21-16(22)9-4-2-1-3-5-9/h6-7,9,13-14,20H,1-5,8H2,(H,21,22)(H,23,24)/t13-,14+/m0/s1
InChIKeyAHLDJXGDYFXSIX-UONOGXRCSA-N
MW371.26 g/mol
LogP4.00
Rot. Bonds3

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

(2R,4S)-5,7-dichloro-4-(cyclohexanecarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 15168510) has the molecular formula C17H20Cl2N2O3 and a molecular weight of 371.26 g/mol. Its IUPAC name is (2R,4S)-5,7-dichloro-4-(cyclohexanecarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-5,7-dichloro-4-(cyclohexanecarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID15168510
Molecular FormulaC17H20Cl2N2O3
Molecular Weight371.26 g/mol
Exact Mass370.09
IUPAC Name(2R,4S)-5,7-dichloro-4-(cyclohexanecarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)C1CCCCC1
InChIInChI=1S/C17H20Cl2N2O3/c18-10-6-11(19)15-12(7-10)20-14(17(23)24)8-13(15)21-16(22)9-4-2-1-3-5-9/h6-7,9,13-14,20H,1-5,8H2,(H,21,22)(H,23,24)/t13-,14+/m0/s1
InChIKeyAHLDJXGDYFXSIX-UONOGXRCSA-N
XLogP4.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-5,7-dichloro-4-(cyclohexanecarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of (2R,4S)-5,7-dichloro-4-(cyclohexanecarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 15168510) is (2R,4S)-5,7-dichloro-4-(cyclohexanecarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-5,7-dichloro-4-(cyclohexanecarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for (2R,4S)-5,7-dichloro-4-(cyclohexanecarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is O=C(N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21)C1CCCCC1.
What is the InChIKey of (2R,4S)-5,7-dichloro-4-(cyclohexanecarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is AHLDJXGDYFXSIX-UONOGXRCSA-N. The full InChI is InChI=1S/C17H20Cl2N2O3/c18-10-6-11(19)15-12(7-10)20-14(17(23)24)8-13(15)21-16(22)9-4-2-1-3-5-9/h6-7,9,13-14,20H,1-5,8H2,(H,21,22)(H,23,24)/t13-,14+/m0/s1.
What are the key properties of (2R,4S)-5,7-dichloro-4-(cyclohexanecarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
(2R,4S)-5,7-dichloro-4-(cyclohexanecarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 371.26 g/mol, XLogP of 4.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-5,7-dichloro-4-(cyclohexanecarbonylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 15168510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).