1-[5-(3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C20H26N4O2 — CID 139398499

IUPAC1-[5-(3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2ccccc21
InChIInChI=1S/C20H26N4O2/c1-14(25)23-10-8-18(22-16-12-26-13-16)17(11-23)20(21)24-9-4-6-15-5-2-3-7-19(15)24/h2-3,5,7,16,21-22H,4,6,8-13H2,1H3/b21-20+
InChIKeyJDRURHVVHPLEIH-QZQOTICOSA-N
MW354.45 g/mol
LogP1.91
Rot. Bonds3

About 1-[5-(3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-(3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 139398499) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[5-(3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID139398499
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[5-(3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILES[H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2ccccc21
InChIInChI=1S/C20H26N4O2/c1-14(25)23-10-8-18(22-16-12-26-13-16)17(11-23)20(21)24-9-4-6-15-5-2-3-7-19(15)24/h2-3,5,7,16,21-22H,4,6,8-13H2,1H3/b21-20+
InChIKeyJDRURHVVHPLEIH-QZQOTICOSA-N
XLogP1.91
TPSA68.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

7-Methyl-9-(2-methylanilino)-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 57798309
7-Methyl-9-[1-(3-methylanilino)ethyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 66839834
N-(2-methylphenyl)-2-[4-(morpholin-4-yl)-6-oxo-1,6-dihydropyrimidin-2-yl]acetamide
CID 136230227
9-[(2-Methylanilino)methyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 122179692
9-[(3-Methylanilino)methyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 122179693
9-[(4-Methylanilino)methyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 122179694
N-(2-methylphenyl)-2-morpholin-4-yl-4-oxopyrido[1,2-a]pyrimidine-9-carboxamide
CID 122179712
1-Methyl-3-[2-(2-morpholin-4-ylphenyl)ethylamino]pyrazin-2-one
CID 126825731
9-[(4-Fluoro-2-methylanilino)methyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 10134497
9-[1-(4-Fluoro-2-methylanilino)ethyl]-7-methyl-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 66839585
5-[3-(2,2-difluoroethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxolan-3-ylamino)-3,6-dihydro-2H-pyridine-1-carbaldehyde
CID 139398468
1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398602

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-(3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 139398499) is 1-[5-(3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-(3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-(3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2COC2)CCN(C(C)=O)C1)N1CCCc2ccccc21.
What is the InChIKey of 1-[5-(3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is JDRURHVVHPLEIH-QZQOTICOSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-14(25)23-10-8-18(22-16-12-26-13-16)17(11-23)20(21)24-9-4-6-15-5-2-3-7-19(15)24/h2-3,5,7,16,21-22H,4,6,8-13H2,1H3/b21-20+.
What are the key properties of 1-[5-(3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-(3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 354.45 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dihydro-2H-quinoline-1-carboximidoyl)-4-(oxetan-3-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 139398499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).