4-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide

C34H36N4O6 — CID 46247780

IUPAC4-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESO=C(Cn1c(=O)n(CC2CCC(C(=O)NCCc3ccccc3)CC2)c(=O)c2ccccc21)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C34H36N4O6/c39-31(36-26-14-15-29-30(20-26)44-19-18-43-29)22-37-28-9-5-4-8-27(28)33(41)38(34(37)42)21-24-10-12-25(13-11-24)32(40)35-17-16-23-6-2-1-3-7-23/h1-9,14-15,20,24-25H,10-13,16-19,21-22H2,(H,35,40)(H,36,39)
InChIKeyYCWFIPFOZJGGSW-UHFFFAOYSA-N
MW596.68 g/mol
LogP3.74
Rot. Bonds9

About 4-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide

4-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide (PubChem CID 46247780) has the molecular formula C34H36N4O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is 4-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
PubChem CID46247780
Molecular FormulaC34H36N4O6
Molecular Weight596.68 g/mol
Exact Mass596.26
IUPAC Name4-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESO=C(Cn1c(=O)n(CC2CCC(C(=O)NCCc3ccccc3)CC2)c(=O)c2ccccc21)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C34H36N4O6/c39-31(36-26-14-15-29-30(20-26)44-19-18-43-29)22-37-28-9-5-4-8-27(28)33(41)38(34(37)42)21-24-10-12-25(13-11-24)32(40)35-17-16-23-6-2-1-3-7-23/h1-9,14-15,20,24-25H,10-13,16-19,21-22H2,(H,35,40)(H,36,39)
InChIKeyYCWFIPFOZJGGSW-UHFFFAOYSA-N
XLogP3.74
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.68
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

4-[[1-[2-(4-acetylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 46247786
4-[[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide
CID 12006068
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030627
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)acetamide
CID 3432115
N-(3-chlorophenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetamide
CID 22430065
N-[3-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]cyclohexanecarboxamide
CID 17031374
3-[1-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]-N-(2-phenylethyl)propanamide
CID 15989633
ethyl 4-[[2-[2,4-dioxo-3-[2-oxo-2-(2-phenylethylamino)ethyl]quinazolin-1-yl]acetyl]amino]benzoate
CID 22430059
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide
CID 22429743
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 20891980
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4R)-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetamide
CID 2597901
2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide
CID 50763301

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide (CID 46247780) is 4-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide is O=C(Cn1c(=O)n(CC2CCC(C(=O)NCCc3ccccc3)CC2)c(=O)c2ccccc21)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The InChIKey is YCWFIPFOZJGGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O6/c39-31(36-26-14-15-29-30(20-26)44-19-18-43-29)22-37-28-9-5-4-8-27(28)33(41)38(34(37)42)21-24-10-12-25(13-11-24)32(40)35-17-16-23-6-2-1-3-7-23/h1-9,14-15,20,24-25H,10-13,16-19,21-22H2,(H,35,40)(H,36,39).
What are the key properties of 4-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide?
4-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide has a molecular weight of 596.68 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 46247780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).