N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]propanamide

C29H34N4O7 — CID 75185759

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]propanamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)N(CCC(=O)NCc3ccc4c(c3)OCO4)C(=O)C3CCCCC32)cc1
InChIInChI=1S/C29H34N4O7/c1-2-38-21-10-8-20(9-11-21)31-27(35)17-33-23-6-4-3-5-22(23)28(36)32(29(33)37)14-13-26(34)30-16-19-7-12-24-25(15-19)40-18-39-24/h7-12,15,22-23H,2-6,13-14,16-18H2,1H3,(H,30,34)(H,31,35)
InChIKeyFQOCGTRDVSSRFA-UHFFFAOYSA-N
MW550.61 g/mol
LogP3.28
Rot. Bonds10

About N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]propanamide (PubChem CID 75185759) has the molecular formula C29H34N4O7 and a molecular weight of 550.61 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]propanamide
PubChem CID75185759
Molecular FormulaC29H34N4O7
Molecular Weight550.61 g/mol
Exact Mass550.24
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]propanamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)N(CCC(=O)NCc3ccc4c(c3)OCO4)C(=O)C3CCCCC32)cc1
InChIInChI=1S/C29H34N4O7/c1-2-38-21-10-8-20(9-11-21)31-27(35)17-33-23-6-4-3-5-22(23)28(36)32(29(33)37)14-13-26(34)30-16-19-7-12-24-25(15-19)40-18-39-24/h7-12,15,22-23H,2-6,13-14,16-18H2,1H3,(H,30,34)(H,31,35)
InChIKeyFQOCGTRDVSSRFA-UHFFFAOYSA-N
XLogP3.28
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]propanamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]butanamide
CID 156590072
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyanilino)propanamide
CID 109022658
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)acetamide
CID 87044762
4-[1-[2-(4-ethylanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-[(2-methoxyphenyl)methyl]butanamide
CID 156591345
2-[3-(3-chlorophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 73370475
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 9036242
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 74754451
2-[2,4-dioxo-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydropyrido[3,2-d]pyrimidin-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 156590126
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-[(1S,2S)-2-methylcyclohexyl]-2,4,5-trioxoimidazolidin-1-yl]acetamide
CID 7800513
N-(1,3-benzodioxol-5-yl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 8995686
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-3-prop-2-enylquinazoline-7-carboxamide
CID 46254565
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,5-diethoxyphenyl)propanamide
CID 8909426

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]propanamide (CID 75185759) is N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]propanamide is CCOc1ccc(NC(=O)CN2C(=O)N(CCC(=O)NCc3ccc4c(c3)OCO4)C(=O)C3CCCCC32)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]propanamide?
The InChIKey is FQOCGTRDVSSRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O7/c1-2-38-21-10-8-20(9-11-21)31-27(35)17-33-23-6-4-3-5-22(23)28(36)32(29(33)37)14-13-26(34)30-16-19-7-12-24-25(15-19)40-18-39-24/h7-12,15,22-23H,2-6,13-14,16-18H2,1H3,(H,30,34)(H,31,35).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]propanamide has a molecular weight of 550.61 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]propanamide is sourced from PubChem (CID 75185759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).