(2S,4R)-2-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide

C16H21N3O2 — CID 95576414

IUPAC(2S,4R)-2-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESC=CCNC(=O)CN1c2ccccc2[C@H](C(N)=O)C[C@@H]1C
InChIInChI=1S/C16H21N3O2/c1-3-8-18-15(20)10-19-11(2)9-13(16(17)21)12-6-4-5-7-14(12)19/h3-7,11,13H,1,8-10H2,2H3,(H2,17,21)(H,18,20)/t11-,13+/m0/s1
InChIKeyFGORUHWTHXZMEV-WCQYABFASA-N
MW287.36 g/mol
LogP1.16
Rot. Bonds5

About (2S,4R)-2-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide

(2S,4R)-2-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 95576414) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (2S,4R)-2-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(2S,4R)-2-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID95576414
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(2S,4R)-2-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESC=CCNC(=O)CN1c2ccccc2[C@H](C(N)=O)C[C@@H]1C
InChIInChI=1S/C16H21N3O2/c1-3-8-18-15(20)10-19-11(2)9-13(16(17)21)12-6-4-5-7-14(12)19/h3-7,11,13H,1,8-10H2,2H3,(H2,17,21)(H,18,20)/t11-,13+/m0/s1
InChIKeyFGORUHWTHXZMEV-WCQYABFASA-N
XLogP1.16
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of (2S,4R)-2-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide (CID 95576414) is (2S,4R)-2-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for (2S,4R)-2-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for (2S,4R)-2-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide is C=CCNC(=O)CN1c2ccccc2[C@H](C(N)=O)C[C@@H]1C.
What is the InChIKey of (2S,4R)-2-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is FGORUHWTHXZMEV-WCQYABFASA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-8-18-15(20)10-19-11(2)9-13(16(17)21)12-6-4-5-7-14(12)19/h3-7,11,13H,1,8-10H2,2H3,(H2,17,21)(H,18,20)/t11-,13+/m0/s1.
What are the key properties of (2S,4R)-2-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide?
(2S,4R)-2-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-methyl-1-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 95576414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).