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

C18H22Cl2N2O3 — CID 15168511

IUPAC(2R,4S)-5,7-dichloro-4-[(2-cyclohexylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(CC1CCCCC1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C18H22Cl2N2O3/c19-11-7-12(20)17-13(8-11)21-15(18(24)25)9-14(17)22-16(23)6-10-4-2-1-3-5-10/h7-8,10,14-15,21H,1-6,9H2,(H,22,23)(H,24,25)/t14-,15+/m0/s1
InChIKeyAYWGNPUJWNXZNH-LSDHHAIUSA-N
MW385.29 g/mol
LogP4.39
Rot. Bonds4

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

(2R,4S)-5,7-dichloro-4-[(2-cyclohexylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 15168511) has the molecular formula C18H22Cl2N2O3 and a molecular weight of 385.29 g/mol. Its IUPAC name is (2R,4S)-5,7-dichloro-4-[(2-cyclohexylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-5,7-dichloro-4-[(2-cyclohexylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID15168511
Molecular FormulaC18H22Cl2N2O3
Molecular Weight385.29 g/mol
Exact Mass384.10
IUPAC Name(2R,4S)-5,7-dichloro-4-[(2-cyclohexylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(CC1CCCCC1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21
InChIInChI=1S/C18H22Cl2N2O3/c19-11-7-12(20)17-13(8-11)21-15(18(24)25)9-14(17)22-16(23)6-10-4-2-1-3-5-10/h7-8,10,14-15,21H,1-6,9H2,(H,22,23)(H,24,25)/t14-,15+/m0/s1
InChIKeyAYWGNPUJWNXZNH-LSDHHAIUSA-N
XLogP4.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 54.39
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-[(2-cyclohexylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of (2R,4S)-5,7-dichloro-4-[(2-cyclohexylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 15168511) is (2R,4S)-5,7-dichloro-4-[(2-cyclohexylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-5,7-dichloro-4-[(2-cyclohexylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for (2R,4S)-5,7-dichloro-4-[(2-cyclohexylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is O=C(CC1CCCCC1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(Cl)c21.
What is the InChIKey of (2R,4S)-5,7-dichloro-4-[(2-cyclohexylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is AYWGNPUJWNXZNH-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H22Cl2N2O3/c19-11-7-12(20)17-13(8-11)21-15(18(24)25)9-14(17)22-16(23)6-10-4-2-1-3-5-10/h7-8,10,14-15,21H,1-6,9H2,(H,22,23)(H,24,25)/t14-,15+/m0/s1.
What are the key properties of (2R,4S)-5,7-dichloro-4-[(2-cyclohexylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
(2R,4S)-5,7-dichloro-4-[(2-cyclohexylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 385.29 g/mol, XLogP of 4.39, 4 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-[(2-cyclohexylacetyl)amino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 15168511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).