6,8-dimethyl-N-[4-[[3-methyl-2-(2-methylbutylideneamino)but-2-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide

C34H37N5O2 — CID 177320150

IUPAC6,8-dimethyl-N-[4-[[3-methyl-2-(2-methylbutylideneamino)but-2-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
SMILESCCC(C)/C=N/C(CNC(=O)c1ccc(NC(=O)c2cc(-c3cccnc3)nc3c(C)cc(C)cc23)cc1)=C(C)C
InChIInChI=1S/C34H37N5O2/c1-7-22(4)18-36-31(21(2)3)20-37-33(40)25-10-12-27(13-11-25)38-34(41)29-17-30(26-9-8-14-35-19-26)39-32-24(6)15-23(5)16-28(29)32/h8-19,22H,7,20H2,1-6H3,(H,37,40)(H,38,41)/b36-18+
InChIKeyPTUMFMUVEAUNBT-IZYHBKOJSA-N
MW547.70 g/mol
LogP7.31
Rot. Bonds9

About 6,8-dimethyl-N-[4-[[3-methyl-2-(2-methylbutylideneamino)but-2-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide

6,8-dimethyl-N-[4-[[3-methyl-2-(2-methylbutylideneamino)but-2-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide (PubChem CID 177320150) has the molecular formula C34H37N5O2 and a molecular weight of 547.70 g/mol. Its IUPAC name is 6,8-dimethyl-N-[4-[[3-methyl-2-(2-methylbutylideneamino)but-2-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide.

Molecular Properties

Compound Name6,8-dimethyl-N-[4-[[3-methyl-2-(2-methylbutylideneamino)but-2-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
PubChem CID177320150
Molecular FormulaC34H37N5O2
Molecular Weight547.70 g/mol
Exact Mass547.29
IUPAC Name6,8-dimethyl-N-[4-[[3-methyl-2-(2-methylbutylideneamino)but-2-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
SMILESCCC(C)/C=N/C(CNC(=O)c1ccc(NC(=O)c2cc(-c3cccnc3)nc3c(C)cc(C)cc23)cc1)=C(C)C
InChIInChI=1S/C34H37N5O2/c1-7-22(4)18-36-31(21(2)3)20-37-33(40)25-10-12-27(13-11-25)38-34(41)29-17-30(26-9-8-14-35-19-26)39-32-24(6)15-23(5)16-28(29)32/h8-19,22H,7,20H2,1-6H3,(H,37,40)(H,38,41)/b36-18+
InChIKeyPTUMFMUVEAUNBT-IZYHBKOJSA-N
XLogP7.31
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6,8-dimethyl-N-[4-[2-(2-methylprop-1-enoxy)prop-2-enylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320161
N-[4-[(2-ethenylsulfanyl-3-methylbut-2-enyl)carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320110
N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320068
N-[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 177319993
6,8-dimethyl-N-[4-[methyl-[5-methyl-4-[(Z)-prop-1-enoxy]hex-4-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320016
6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320073
6,8-dimethyl-N-[4-[methyl-[6-methyl-5-[(Z)-prop-1-enoxy]hept-5-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320155
CID 177319650
CID 177319650
2-(2-chlorophenyl)-N-[4-(2-hydroxyprop-2-enylcarbamoyl)phenyl]-6,8-dimethylquinoline-4-carboxamide
CID 177319795
ethyl 4-[[2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carbonyl]amino]benzoate
CID 19647745
N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 1261290
2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[[(E)-C-methyl-N-[(E)-3-methylbutan-2-ylideneamino]carbonimidoyl]carbamoyl]phenyl]quinoline-4-carboxamide
CID 177319891

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-N-[4-[[3-methyl-2-(2-methylbutylideneamino)but-2-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The IUPAC name of 6,8-dimethyl-N-[4-[[3-methyl-2-(2-methylbutylideneamino)but-2-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide (CID 177320150) is 6,8-dimethyl-N-[4-[[3-methyl-2-(2-methylbutylideneamino)but-2-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide.
What is the SMILES notation for 6,8-dimethyl-N-[4-[[3-methyl-2-(2-methylbutylideneamino)but-2-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The canonical SMILES for 6,8-dimethyl-N-[4-[[3-methyl-2-(2-methylbutylideneamino)but-2-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide is CCC(C)/C=N/C(CNC(=O)c1ccc(NC(=O)c2cc(-c3cccnc3)nc3c(C)cc(C)cc23)cc1)=C(C)C.
What is the InChIKey of 6,8-dimethyl-N-[4-[[3-methyl-2-(2-methylbutylideneamino)but-2-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
The InChIKey is PTUMFMUVEAUNBT-IZYHBKOJSA-N. The full InChI is InChI=1S/C34H37N5O2/c1-7-22(4)18-36-31(21(2)3)20-37-33(40)25-10-12-27(13-11-25)38-34(41)29-17-30(26-9-8-14-35-19-26)39-32-24(6)15-23(5)16-28(29)32/h8-19,22H,7,20H2,1-6H3,(H,37,40)(H,38,41)/b36-18+.
What are the key properties of 6,8-dimethyl-N-[4-[[3-methyl-2-(2-methylbutylideneamino)but-2-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?
6,8-dimethyl-N-[4-[[3-methyl-2-(2-methylbutylideneamino)but-2-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide has a molecular weight of 547.70 g/mol, XLogP of 7.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-N-[4-[[3-methyl-2-(2-methylbutylideneamino)but-2-enyl]carbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide is sourced from PubChem (CID 177320150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).