(2R,4S)-7-chloro-5-iodo-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

C17H15ClIN3O3 — CID 15168575

IUPAC(2R,4S)-7-chloro-5-iodo-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(Nc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(I)c21
InChIInChI=1S/C17H15ClIN3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)/t13-,14+/m0/s1
InChIKeyHPXXOXBPGZRXLF-UONOGXRCSA-N
MW471.68 g/mol
LogP4.08
Rot. Bonds3

About (2R,4S)-7-chloro-5-iodo-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid

(2R,4S)-7-chloro-5-iodo-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (PubChem CID 15168575) has the molecular formula C17H15ClIN3O3 and a molecular weight of 471.68 g/mol. Its IUPAC name is (2R,4S)-7-chloro-5-iodo-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-7-chloro-5-iodo-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
PubChem CID15168575
Molecular FormulaC17H15ClIN3O3
Molecular Weight471.68 g/mol
Exact Mass470.98
IUPAC Name(2R,4S)-7-chloro-5-iodo-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid
SMILESO=C(Nc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(I)c21
InChIInChI=1S/C17H15ClIN3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)/t13-,14+/m0/s1
InChIKeyHPXXOXBPGZRXLF-UONOGXRCSA-N
XLogP4.08
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.68
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-7-chloro-5-iodo-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The IUPAC name of (2R,4S)-7-chloro-5-iodo-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid (CID 15168575) is (2R,4S)-7-chloro-5-iodo-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-7-chloro-5-iodo-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The canonical SMILES for (2R,4S)-7-chloro-5-iodo-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is O=C(Nc1ccccc1)N[C@H]1C[C@H](C(=O)O)Nc2cc(Cl)cc(I)c21.
What is the InChIKey of (2R,4S)-7-chloro-5-iodo-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
The InChIKey is HPXXOXBPGZRXLF-UONOGXRCSA-N. The full InChI is InChI=1S/C17H15ClIN3O3/c18-9-6-11(19)15-12(7-9)21-14(16(23)24)8-13(15)22-17(25)20-10-4-2-1-3-5-10/h1-7,13-14,21H,8H2,(H,23,24)(H2,20,22,25)/t13-,14+/m0/s1.
What are the key properties of (2R,4S)-7-chloro-5-iodo-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid?
(2R,4S)-7-chloro-5-iodo-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid has a molecular weight of 471.68 g/mol, XLogP of 4.08, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-7-chloro-5-iodo-4-(phenylcarbamoylamino)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid is sourced from PubChem (CID 15168575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).