(2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide

C20H31N3O2 — CID 98730493

IUPAC(2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1C[C@@H](C)N(CC(=O)NC(C)C)c2ccccc21
InChIInChI=1S/C20H31N3O2/c1-6-14(4)22-20(25)17-11-15(5)23(12-19(24)21-13(2)3)18-10-8-7-9-16(17)18/h7-10,13-15,17H,6,11-12H2,1-5H3,(H,21,24)(H,22,25)/t14-,15+,17-/m0/s1
InChIKeyZCTFXLSCFDFHBE-UXLLHSPISA-N
MW345.49 g/mol
LogP2.81
Rot. Bonds6

About (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide

(2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 98730493) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID98730493
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCC[C@H](C)NC(=O)[C@H]1C[C@@H](C)N(CC(=O)NC(C)C)c2ccccc21
InChIInChI=1S/C20H31N3O2/c1-6-14(4)22-20(25)17-11-15(5)23(12-19(24)21-13(2)3)18-10-8-7-9-16(17)18/h7-10,13-15,17H,6,11-12H2,1-5H3,(H,21,24)(H,22,25)/t14-,15+,17-/m0/s1
InChIKeyZCTFXLSCFDFHBE-UXLLHSPISA-N
XLogP2.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide (CID 98730493) is (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide is CC[C@H](C)NC(=O)[C@H]1C[C@@H](C)N(CC(=O)NC(C)C)c2ccccc21.
What is the InChIKey of (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is ZCTFXLSCFDFHBE-UXLLHSPISA-N. The full InChI is InChI=1S/C20H31N3O2/c1-6-14(4)22-20(25)17-11-15(5)23(12-19(24)21-13(2)3)18-10-8-7-9-16(17)18/h7-10,13-15,17H,6,11-12H2,1-5H3,(H,21,24)(H,22,25)/t14-,15+,17-/m0/s1.
What are the key properties of (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide?
(2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[(2S)-butan-2-yl]-2-methyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 98730493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).