1-[5-[7-(difluoromethyl)-6-[4-(3-ethyl-3-methylcyclobutyl)oxyphenyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C36H46F2N4O3 — CID 176985369

About 1-[5-[7-(difluoromethyl)-6-[4-(3-ethyl-3-methylcyclobutyl)oxyphenyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[7-(difluoromethyl)-6-[4-(3-ethyl-3-methylcyclobutyl)oxyphenyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 176985369) has the molecular formula C36H46F2N4O3 and a molecular weight of 620.79 g/mol. Its IUPAC name is 1-[5-[7-(difluoromethyl)-6-[4-(3-ethyl-3-methylcyclobutyl)oxyphenyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[7-(difluoromethyl)-6-[4-(3-ethyl-3-methylcyclobutyl)oxyphenyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 176985369
• Molecular Formula: C36H46F2N4O3
• Molecular Weight: 620.79 g/mol
• Exact Mass: 620.35
• IUPAC Name: 1-[5-[7-(difluoromethyl)-6-[4-(3-ethyl-3-methylcyclobutyl)oxyphenyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccc(OC4CC(C)(CC)C4)cc3)c(C(F)F)cc21
• InChI: InChI=1S/C36H46F2N4O3/c1-4-36(3)20-28(21-36)45-27-9-7-24(8-10-27)29-18-25-6-5-14-42(33(25)19-30(29)34(37)38)35(39)31-22-41(23(2)43)15-11-32(31)40-26-12-16-44-17-13-26/h7-10,18-19,26,28,34,39-40H,4-6,11-17,20-22H2,1-3H3/b39-35+
• InChIKey: KLXRSYOTRXPQOQ-IGIMMJHKSA-N
• XLogP: 7.25
• TPSA: 77.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.79
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-(difluoromethyl)-6-[4-(3-ethyl-3-methylcyclobutyl)oxyphenyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 1-[5-[7-(difluoromethyl)-6-[4-(3-ethyl-3-methylcyclobutyl)oxyphenyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 176985369) is 1-[5-[7-(difluoromethyl)-6-[4-(3-ethyl-3-methylcyclobutyl)oxyphenyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[5-[7-(difluoromethyl)-6-[4-(3-ethyl-3-methylcyclobutyl)oxyphenyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 1-[5-[7-(difluoromethyl)-6-[4-(3-ethyl-3-methylcyclobutyl)oxyphenyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3ccc(OC4CC(C)(CC)C4)cc3)c(C(F)F)cc21.

What is the InChIKey of 1-[5-[7-(difluoromethyl)-6-[4-(3-ethyl-3-methylcyclobutyl)oxyphenyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is KLXRSYOTRXPQOQ-IGIMMJHKSA-N. The full InChI is InChI=1S/C36H46F2N4O3/c1-4-36(3)20-28(21-36)45-27-9-7-24(8-10-27)29-18-25-6-5-14-42(33(25)19-30(29)34(37)38)35(39)31-22-41(23(2)43)15-11-32(31)40-26-12-16-44-17-13-26/h7-10,18-19,26,28,34,39-40H,4-6,11-17,20-22H2,1-3H3/b39-35+.

What are the key properties of 1-[5-[7-(difluoromethyl)-6-[4-(3-ethyl-3-methylcyclobutyl)oxyphenyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?

1-[5-[7-(difluoromethyl)-6-[4-(3-ethyl-3-methylcyclobutyl)oxyphenyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 620.79 g/mol, XLogP of 7.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[7-(difluoromethyl)-6-[4-(3-ethyl-3-methylcyclobutyl)oxyphenyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 176985369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).