N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-1H-quinoline-5-carboxamide

C22H23ClN2O3 — CID 164620220

IUPACN-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-1H-quinoline-5-carboxamide
SMILESCCC[C@@H](NC(=O)c1cccc2[nH]c(=O)ccc12)[C@@H](O)c1cccc(Cl)c1C
InChIInChI=1S/C22H23ClN2O3/c1-3-6-19(21(27)14-7-4-9-17(23)13(14)2)25-22(28)16-8-5-10-18-15(16)11-12-20(26)24-18/h4-5,7-12,19,21,27H,3,6H2,1-2H3,(H,24,26)(H,25,28)/t19-,21+/m1/s1
InChIKeyGGJOLQXMEDWCHG-CTNGQTDRSA-N
MW398.89 g/mol
LogP4.12
Rot. Bonds6

About N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-1H-quinoline-5-carboxamide

N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-1H-quinoline-5-carboxamide (PubChem CID 164620220) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-1H-quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-1H-quinoline-5-carboxamide
PubChem CID164620220
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC NameN-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-1H-quinoline-5-carboxamide
SMILESCCC[C@@H](NC(=O)c1cccc2[nH]c(=O)ccc12)[C@@H](O)c1cccc(Cl)c1C
InChIInChI=1S/C22H23ClN2O3/c1-3-6-19(21(27)14-7-4-9-17(23)13(14)2)25-22(28)16-8-5-10-18-15(16)11-12-20(26)24-18/h4-5,7-12,19,21,27H,3,6H2,1-2H3,(H,24,26)(H,25,28)/t19-,21+/m1/s1
InChIKeyGGJOLQXMEDWCHG-CTNGQTDRSA-N
XLogP4.12
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-1H-quinoline-5-carboxamide?
The IUPAC name of N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-1H-quinoline-5-carboxamide (CID 164620220) is N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-1H-quinoline-5-carboxamide.
What is the SMILES notation for N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-1H-quinoline-5-carboxamide?
The canonical SMILES for N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-1H-quinoline-5-carboxamide is CCC[C@@H](NC(=O)c1cccc2[nH]c(=O)ccc12)[C@@H](O)c1cccc(Cl)c1C.
What is the InChIKey of N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-1H-quinoline-5-carboxamide?
The InChIKey is GGJOLQXMEDWCHG-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-3-6-19(21(27)14-7-4-9-17(23)13(14)2)25-22(28)16-8-5-10-18-15(16)11-12-20(26)24-18/h4-5,7-12,19,21,27H,3,6H2,1-2H3,(H,24,26)(H,25,28)/t19-,21+/m1/s1.
What are the key properties of N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-1H-quinoline-5-carboxamide?
N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-1H-quinoline-5-carboxamide has a molecular weight of 398.89 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-(3-chloro-2-methylphenyl)-1-hydroxypentan-2-yl]-2-oxo-1H-quinoline-5-carboxamide is sourced from PubChem (CID 164620220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).