[4-(cyclohexylamino)-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl] ethanimidate;methanimine

C28H40N8O — CID 145090445

IUPAC[4-(cyclohexylamino)-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl] ethanimidate;methanimine
SMILES[H]/N=C(\C)ON1CCC(NC2CCCCC2)=C(/C(=N\[H])N2CC=Cc3cc(C4C=NN(C)C4)ccc32)C1.[H]N=C
InChIInChI=1S/C27H37N7O.CH3N/c1-19(28)35-33-14-12-25(31-23-8-4-3-5-9-23)24(18-33)27(29)34-13-6-7-21-15-20(10-11-26(21)34)22-16-30-32(2)17-22;1-2/h6-7,10-11,15-16,22-23,28-29,31H,3-5,8-9,12-14,17-18H2,1-2H3;2H,1H2/b28-19+,29-27+;
InChIKeyAPWUKLCLIIVKKF-CDYFFJEVSA-N
MW504.68 g/mol
LogP4.59
Rot. Bonds5

About [4-(cyclohexylamino)-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl] ethanimidate;methanimine

[4-(cyclohexylamino)-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl] ethanimidate;methanimine (PubChem CID 145090445) has the molecular formula C28H40N8O and a molecular weight of 504.68 g/mol. Its IUPAC name is [4-(cyclohexylamino)-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl] ethanimidate;methanimine.

Molecular Properties

Compound Name[4-(cyclohexylamino)-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl] ethanimidate;methanimine
PubChem CID145090445
Molecular FormulaC28H40N8O
Molecular Weight504.68 g/mol
Exact Mass504.33
IUPAC Name[4-(cyclohexylamino)-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl] ethanimidate;methanimine
SMILES[H]/N=C(\C)ON1CCC(NC2CCCCC2)=C(/C(=N\[H])N2CC=Cc3cc(C4C=NN(C)C4)ccc32)C1.[H]N=C
InChIInChI=1S/C27H37N7O.CH3N/c1-19(28)35-33-14-12-25(31-23-8-4-3-5-9-23)24(18-33)27(29)34-13-6-7-21-15-20(10-11-26(21)34)22-16-30-32(2)17-22;1-2/h6-7,10-11,15-16,22-23,28-29,31H,3-5,8-9,12-14,17-18H2,1-2H3;2H,1H2/b28-19+,29-27+;
InChIKeyAPWUKLCLIIVKKF-CDYFFJEVSA-N
XLogP4.59
TPSA114.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexylamino)-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl] ethanimidate;methanimine?
The IUPAC name of [4-(cyclohexylamino)-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl] ethanimidate;methanimine (CID 145090445) is [4-(cyclohexylamino)-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl] ethanimidate;methanimine.
What is the SMILES notation for [4-(cyclohexylamino)-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl] ethanimidate;methanimine?
The canonical SMILES for [4-(cyclohexylamino)-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl] ethanimidate;methanimine is [H]/N=C(\C)ON1CCC(NC2CCCCC2)=C(/C(=N\[H])N2CC=Cc3cc(C4C=NN(C)C4)ccc32)C1.[H]N=C.
What is the InChIKey of [4-(cyclohexylamino)-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl] ethanimidate;methanimine?
The InChIKey is APWUKLCLIIVKKF-CDYFFJEVSA-N. The full InChI is InChI=1S/C27H37N7O.CH3N/c1-19(28)35-33-14-12-25(31-23-8-4-3-5-9-23)24(18-33)27(29)34-13-6-7-21-15-20(10-11-26(21)34)22-16-30-32(2)17-22;1-2/h6-7,10-11,15-16,22-23,28-29,31H,3-5,8-9,12-14,17-18H2,1-2H3;2H,1H2/b28-19+,29-27+;.
What are the key properties of [4-(cyclohexylamino)-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl] ethanimidate;methanimine?
[4-(cyclohexylamino)-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl] ethanimidate;methanimine has a molecular weight of 504.68 g/mol, XLogP of 4.59, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexylamino)-5-[6-(2-methyl-3,4-dihydropyrazol-4-yl)-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl] ethanimidate;methanimine is sourced from PubChem (CID 145090445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).