(2R,4S)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

C21H28N2O2 — CID 124856955

About (2R,4S)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

(2R,4S)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 124856955) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (2R,4S)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
• PubChem CID: 124856955
• Molecular Formula: C21H28N2O2
• Molecular Weight: 340.47 g/mol
• Exact Mass: 340.22
• IUPAC Name: (2R,4S)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
• SMILES: CC(C)=C[C@@H]1[C@H](C(=O)N2c3ccccc3[C@@H](C(N)=O)C[C@H]2C)C1(C)C
• InChI: InChI=1S/C21H28N2O2/c1-12(2)10-16-18(21(16,4)5)20(25)23-13(3)11-15(19(22)24)14-8-6-7-9-17(14)23/h6-10,13,15-16,18H,11H2,1-5H3,(H2,22,24)/t13-,15+,16-,18-/m1/s1
• InChIKey: WBLKFJQZWOXKDX-NOVWEMISSA-N
• XLogP: 3.62
• TPSA: 63.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.47
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?

The IUPAC name of (2R,4S)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (CID 124856955) is (2R,4S)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.

What is the SMILES notation for (2R,4S)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?

The canonical SMILES for (2R,4S)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is CC(C)=C[C@@H]1[C@H](C(=O)N2c3ccccc3[C@@H](C(N)=O)C[C@H]2C)C1(C)C.

What is the InChIKey of (2R,4S)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?

The InChIKey is WBLKFJQZWOXKDX-NOVWEMISSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-12(2)10-16-18(21(16,4)5)20(25)23-13(3)11-15(19(22)24)14-8-6-7-9-17(14)23/h6-10,13,15-16,18H,11H2,1-5H3,(H2,22,24)/t13-,15+,16-,18-/m1/s1.

What are the key properties of (2R,4S)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?

(2R,4S)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 340.47 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 124856955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).