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

C18H17Cl2N3O3 — CID 10000692

IUPAC(2R,4S)-5,7-dichloro-4-[(4-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCc1ccc(NC(=O)N[C@H]2C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1
InChIInChI=1S/C18H17Cl2N3O3/c1-9-2-4-11(5-3-9)21-18(26)23-14-8-15(17(24)25)22-13-7-10(19)6-12(20)16(13)14/h2-7,14-15,22H,8H2,1H3,(H,24,25)(H2,21,23,26)/t14-,15+/m0/s1
InChIKeySPFYQISIAZRTPO-LSDHHAIUSA-N
MW394.26 g/mol
LogP4.43
Rot. Bonds3

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

(2R,4S)-5,7-dichloro-4-[(4-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 10000692) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is (2R,4S)-5,7-dichloro-4-[(4-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-5,7-dichloro-4-[(4-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID10000692
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC Name(2R,4S)-5,7-dichloro-4-[(4-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESCc1ccc(NC(=O)N[C@H]2C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1
InChIInChI=1S/C18H17Cl2N3O3/c1-9-2-4-11(5-3-9)21-18(26)23-14-8-15(17(24)25)22-13-7-10(19)6-12(20)16(13)14/h2-7,14-15,22H,8H2,1H3,(H,24,25)(H2,21,23,26)/t14-,15+/m0/s1
InChIKeySPFYQISIAZRTPO-LSDHHAIUSA-N
XLogP4.43
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-5,7-dichloro-4-[(4-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of (2R,4S)-5,7-dichloro-4-[(4-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 10000692) is (2R,4S)-5,7-dichloro-4-[(4-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-5,7-dichloro-4-[(4-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for (2R,4S)-5,7-dichloro-4-[(4-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is Cc1ccc(NC(=O)N[C@H]2C[C@H](C(=O)O)Nc3cc(Cl)cc(Cl)c32)cc1.
What is the InChIKey of (2R,4S)-5,7-dichloro-4-[(4-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is SPFYQISIAZRTPO-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c1-9-2-4-11(5-3-9)21-18(26)23-14-8-15(17(24)25)22-13-7-10(19)6-12(20)16(13)14/h2-7,14-15,22H,8H2,1H3,(H,24,25)(H2,21,23,26)/t14-,15+/m0/s1.
What are the key properties of (2R,4S)-5,7-dichloro-4-[(4-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
(2R,4S)-5,7-dichloro-4-[(4-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 394.26 g/mol, XLogP of 4.43, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-5,7-dichloro-4-[(4-methylphenyl)carbamoylamino]-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 10000692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).