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

C30H38F2N6O2 — CID 145090319

IUPAC1-[5-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-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(N(C)C)nc3)c(C(F)F)cc21
InChIInChI=1S/C30H38F2N6O2/c1-19(39)37-12-8-26(35-22-9-13-40-14-10-22)25(18-37)30(33)38-11-4-5-20-15-23(24(29(31)32)16-27(20)38)21-6-7-28(34-17-21)36(2)3/h6-7,15-17,22,29,33,35H,4-5,8-14,18H2,1-3H3/b33-30+
InChIKeyXHQWVKQUTOCLLH-KKYHWDRJSA-N
MW552.67 g/mol
LogP4.76
Rot. Bonds6

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

1-[5-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 145090319) has the molecular formula C30H38F2N6O2 and a molecular weight of 552.67 g/mol. Its IUPAC name is 1-[5-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID145090319
Molecular FormulaC30H38F2N6O2
Molecular Weight552.67 g/mol
Exact Mass552.30
IUPAC Name1-[5-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-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(N(C)C)nc3)c(C(F)F)cc21
InChIInChI=1S/C30H38F2N6O2/c1-19(39)37-12-8-26(35-22-9-13-40-14-10-22)25(18-37)30(33)38-11-4-5-20-15-23(24(29(31)32)16-27(20)38)21-6-7-28(34-17-21)36(2)3/h6-7,15-17,22,29,33,35H,4-5,8-14,18H2,1-3H3/b33-30+
InChIKeyXHQWVKQUTOCLLH-KKYHWDRJSA-N
XLogP4.76
TPSA84.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[Ethyl(tetrahydro-2H-pyran-4-yl)amino]-N-[(2,3,5,6,7,8-hexahydro-1-methyl-3-oxo-4-isoquinolinyl)methyl]-2-methyl-5-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-benzamide
CID 132517142
1-[7-(5-Fluoro-2-methylphenyl)isoquinolin-3-yl]-3-(oxan-4-yl)urea
CID 71115255
1-ethyl-N-[4-methyl-3-(2-morpholin-4-ylpyridin-4-yl)phenyl]-6-oxo-5-(trifluoromethyl)pyridine-3-carboxamide
CID 90409532
4-(naphthalen-2-yl)-3-(2-(tetrahydro-2H-pyran-4-ylamino)pyridin-4-yl)-1-(1-(2,2,2-trifluoroethyl)piperidin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 53317417
1-(1-ethylpiperidin-4-yl)-4-(naphthalen-2-yl)-3-(2-(tetrahydro-2H-pyran-4-ylamino)pyridin-4-yl)-1H-1,2,4-triazol-5(4H)-one
CID 53325287
4-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-4-[(3-fluoro-2-pyridinyl)amino]-3-methyl-3,4-dihydro-2H-quinolin-6-yl]benzonitrile
CID 155562553
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]benzamide
CID 156010384
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]-5-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]benzamide
CID 156013845
US10206931, Example 305
CID 121278270
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 118797736
1-[6-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 169102757
1-[7-[[4-[(4-aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 169102797

Frequently Asked Questions

What is the IUPAC name of 1-[5-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-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-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 145090319) is 1-[5-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-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-[6-(dimethylamino)-3-pyridinyl]-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-[6-(dimethylamino)-3-pyridinyl]-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(N(C)C)nc3)c(C(F)F)cc21.
What is the InChIKey of 1-[5-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is XHQWVKQUTOCLLH-KKYHWDRJSA-N. The full InChI is InChI=1S/C30H38F2N6O2/c1-19(39)37-12-8-26(35-22-9-13-40-14-10-22)25(18-37)30(33)38-11-4-5-20-15-23(24(29(31)32)16-27(20)38)21-6-7-28(34-17-21)36(2)3/h6-7,15-17,22,29,33,35H,4-5,8-14,18H2,1-3H3/b33-30+.
What are the key properties of 1-[5-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 552.67 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[7-(difluoromethyl)-6-[6-(dimethylamino)-3-pyridinyl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 145090319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).