3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide;1-(5-methyl-3,4-dihydro-2H-1,4-oxazin-6-yl)propan-1-one

C33H42N4O3 — CID 144782986

IUPAC3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide;1-(5-methyl-3,4-dihydro-2H-1,4-oxazin-6-yl)propan-1-one
SMILESCCC(=O)C1=C(C)NCCO1.CCCC(CCC)c1cn(C)c2ccc(NC(=O)c3cccc(C#N)c3)c(C)c12
InChIInChI=1S/C25H29N3O.C8H13NO2/c1-5-8-19(9-6-2)21-16-28(4)23-13-12-22(17(3)24(21)23)27-25(29)20-11-7-10-18(14-20)15-26;1-3-7(10)8-6(2)9-4-5-11-8/h7,10-14,16,19H,5-6,8-9H2,1-4H3,(H,27,29);9H,3-5H2,1-2H3
InChIKeyZWHNSJRFMMAMKM-UHFFFAOYSA-N
MW542.72 g/mol
LogP7.11
Rot. Bonds9

About 3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide;1-(5-methyl-3,4-dihydro-2H-1,4-oxazin-6-yl)propan-1-one

3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide;1-(5-methyl-3,4-dihydro-2H-1,4-oxazin-6-yl)propan-1-one (PubChem CID 144782986) has the molecular formula C33H42N4O3 and a molecular weight of 542.72 g/mol. Its IUPAC name is 3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide;1-(5-methyl-3,4-dihydro-2H-1,4-oxazin-6-yl)propan-1-one.

Molecular Properties

Compound Name3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide;1-(5-methyl-3,4-dihydro-2H-1,4-oxazin-6-yl)propan-1-one
PubChem CID144782986
Molecular FormulaC33H42N4O3
Molecular Weight542.72 g/mol
Exact Mass542.33
IUPAC Name3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide;1-(5-methyl-3,4-dihydro-2H-1,4-oxazin-6-yl)propan-1-one
SMILESCCC(=O)C1=C(C)NCCO1.CCCC(CCC)c1cn(C)c2ccc(NC(=O)c3cccc(C#N)c3)c(C)c12
InChIInChI=1S/C25H29N3O.C8H13NO2/c1-5-8-19(9-6-2)21-16-28(4)23-13-12-22(17(3)24(21)23)27-25(29)20-11-7-10-18(14-20)15-26;1-3-7(10)8-6(2)9-4-5-11-8/h7,10-14,16,19H,5-6,8-9H2,1-4H3,(H,27,29);9H,3-5H2,1-2H3
InChIKeyZWHNSJRFMMAMKM-UHFFFAOYSA-N
XLogP7.11
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide;1-(5-methyl-3,4-dihydro-2H-1,4-oxazin-6-yl)propan-1-one with MolForge

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Related Compounds

3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide
CID 144782943
3-cyano-N-[1,4-dimethyl-3-[1-[(3R)-4,4,4-trifluoro-3-hydroxybutanoyl]piperidin-4-yl]indol-5-yl]benzamide
CID 118865544
3-cyano-N-[2-methyl-3-(piperazin-1-ylmethyl)phenyl]benzamide
CID 126712015
3-cyano-N-(1,5-dimethylpyrazol-4-yl)benzamide
CID 19399761
N-(2-chloro-4-methylphenyl)-3-cyanobenzamide
CID 7760531
3-[(3-cyanobenzoyl)amino]-2-methylbenzoic acid
CID 60748959
3-cyano-N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]benzamide
CID 90490793
3-cyano-N-[2-(2-hydroxyethyl)pentyl]benzamide
CID 103722738
3-cyano-N-[1-(1-methylimidazol-2-yl)butyl]benzamide
CID 56738213
4-cyano-N-(3-heptan-4-yl-1-methylindol-5-yl)pyridine-2-carboxamide;2-methylpentan-3-one
CID 144782957
3-cyano-N-(2,5-diethoxyphenyl)benzamide
CID 29455083
N-(4-bromo-2-methylphenyl)-3-cyanobenzamide
CID 18777750

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide;1-(5-methyl-3,4-dihydro-2H-1,4-oxazin-6-yl)propan-1-one?
The IUPAC name of 3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide;1-(5-methyl-3,4-dihydro-2H-1,4-oxazin-6-yl)propan-1-one (CID 144782986) is 3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide;1-(5-methyl-3,4-dihydro-2H-1,4-oxazin-6-yl)propan-1-one.
What is the SMILES notation for 3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide;1-(5-methyl-3,4-dihydro-2H-1,4-oxazin-6-yl)propan-1-one?
The canonical SMILES for 3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide;1-(5-methyl-3,4-dihydro-2H-1,4-oxazin-6-yl)propan-1-one is CCC(=O)C1=C(C)NCCO1.CCCC(CCC)c1cn(C)c2ccc(NC(=O)c3cccc(C#N)c3)c(C)c12.
What is the InChIKey of 3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide;1-(5-methyl-3,4-dihydro-2H-1,4-oxazin-6-yl)propan-1-one?
The InChIKey is ZWHNSJRFMMAMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O.C8H13NO2/c1-5-8-19(9-6-2)21-16-28(4)23-13-12-22(17(3)24(21)23)27-25(29)20-11-7-10-18(14-20)15-26;1-3-7(10)8-6(2)9-4-5-11-8/h7,10-14,16,19H,5-6,8-9H2,1-4H3,(H,27,29);9H,3-5H2,1-2H3.
What are the key properties of 3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide;1-(5-methyl-3,4-dihydro-2H-1,4-oxazin-6-yl)propan-1-one?
3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide;1-(5-methyl-3,4-dihydro-2H-1,4-oxazin-6-yl)propan-1-one has a molecular weight of 542.72 g/mol, XLogP of 7.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(3-heptan-4-yl-1,4-dimethylindol-5-yl)benzamide;1-(5-methyl-3,4-dihydro-2H-1,4-oxazin-6-yl)propan-1-one is sourced from PubChem (CID 144782986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).