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

C19H17Cl2N3O3 — CID 15168563

IUPAC(2R,4S)-5,7-dichloro-4-(2-oxo-3-phenylimidazolidin-1-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](N2CCN(c3ccccc3)C2=O)c2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C19H17Cl2N3O3/c20-11-8-13(21)17-14(9-11)22-15(18(25)26)10-16(17)24-7-6-23(19(24)27)12-4-2-1-3-5-12/h1-5,8-9,15-16,22H,6-7,10H2,(H,25,26)/t15-,16+/m1/s1
InChIKeyMCDUTXFQVFQCEV-CVEARBPZSA-N
MW406.27 g/mol
LogP4.25
Rot. Bonds3

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

(2R,4S)-5,7-dichloro-4-(2-oxo-3-phenylimidazolidin-1-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 15168563) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is (2R,4S)-5,7-dichloro-4-(2-oxo-3-phenylimidazolidin-1-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-5,7-dichloro-4-(2-oxo-3-phenylimidazolidin-1-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID15168563
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC Name(2R,4S)-5,7-dichloro-4-(2-oxo-3-phenylimidazolidin-1-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H](N2CCN(c3ccccc3)C2=O)c2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C19H17Cl2N3O3/c20-11-8-13(21)17-14(9-11)22-15(18(25)26)10-16(17)24-7-6-23(19(24)27)12-4-2-1-3-5-12/h1-5,8-9,15-16,22H,6-7,10H2,(H,25,26)/t15-,16+/m1/s1
InChIKeyMCDUTXFQVFQCEV-CVEARBPZSA-N
XLogP4.25
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-5,7-dichloro-4-(2-oxo-3-phenylimidazolidin-1-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of (2R,4S)-5,7-dichloro-4-(2-oxo-3-phenylimidazolidin-1-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 15168563) is (2R,4S)-5,7-dichloro-4-(2-oxo-3-phenylimidazolidin-1-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-5,7-dichloro-4-(2-oxo-3-phenylimidazolidin-1-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for (2R,4S)-5,7-dichloro-4-(2-oxo-3-phenylimidazolidin-1-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is O=C(O)[C@H]1C[C@H](N2CCN(c3ccccc3)C2=O)c2c(Cl)cc(Cl)cc2N1.
What is the InChIKey of (2R,4S)-5,7-dichloro-4-(2-oxo-3-phenylimidazolidin-1-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is MCDUTXFQVFQCEV-CVEARBPZSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c20-11-8-13(21)17-14(9-11)22-15(18(25)26)10-16(17)24-7-6-23(19(24)27)12-4-2-1-3-5-12/h1-5,8-9,15-16,22H,6-7,10H2,(H,25,26)/t15-,16+/m1/s1.
What are the key properties of (2R,4S)-5,7-dichloro-4-(2-oxo-3-phenylimidazolidin-1-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
(2R,4S)-5,7-dichloro-4-(2-oxo-3-phenylimidazolidin-1-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 406.27 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-5,7-dichloro-4-(2-oxo-3-phenylimidazolidin-1-yl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 15168563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).