4-[[6,7-dimethoxy-1-[(3-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide

C29H37N3O5 — CID 75550242

IUPAC4-[[6,7-dimethoxy-1-[(3-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCOC1CC2C(=O)N(Cc3ccc(C(=O)NC(C)C)cc3)C(=O)N(Cc3cccc(C)c3)C2CC1OC
InChIInChI=1S/C29H37N3O5/c1-18(2)30-27(33)22-11-9-20(10-12-22)16-32-28(34)23-14-25(36-4)26(37-5)15-24(23)31(29(32)35)17-21-8-6-7-19(3)13-21/h6-13,18,23-26H,14-17H2,1-5H3,(H,30,33)
InChIKeyCIVBLMVBJZVMAS-UHFFFAOYSA-N
MW507.63 g/mol
LogP3.91
Rot. Bonds8

About 4-[[6,7-dimethoxy-1-[(3-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide

4-[[6,7-dimethoxy-1-[(3-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 75550242) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is 4-[[6,7-dimethoxy-1-[(3-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[6,7-dimethoxy-1-[(3-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID75550242
Molecular FormulaC29H37N3O5
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC Name4-[[6,7-dimethoxy-1-[(3-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
SMILESCOC1CC2C(=O)N(Cc3ccc(C(=O)NC(C)C)cc3)C(=O)N(Cc3cccc(C)c3)C2CC1OC
InChIInChI=1S/C29H37N3O5/c1-18(2)30-27(33)22-11-9-20(10-12-22)16-32-28(34)23-14-25(36-4)26(37-5)15-24(23)31(29(32)35)17-21-8-6-7-19(3)13-21/h6-13,18,23-26H,14-17H2,1-5H3,(H,30,33)
InChIKeyCIVBLMVBJZVMAS-UHFFFAOYSA-N
XLogP3.91
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[6,7-dimethoxy-1-[(3-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide with MolForge

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Related Compounds

4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide
CID 75550118
4-[[6,7-dimethoxy-2,4-dioxo-1-[2-oxo-2-(propan-2-ylamino)ethyl]-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(furan-2-ylmethyl)benzamide
CID 75550336
4-[[1-[(2-fluorophenyl)methyl]-6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-(3-methylbutyl)benzamide
CID 75550047
N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
CID 75550119
N-butan-2-yl-2-[6,7-dimethoxy-2,4-dioxo-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]-4a,5,6,7,8,8a-hexahydroquinazolin-1-yl]acetamide
CID 75550020
1-[(3-chlorophenyl)methyl]-3-cyclohexyl-6,7-dimethoxy-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 73371624
3-ethyl-1-[(3-methylphenyl)methyl]-4a,5,6,7,8,8a-hexahydroquinazoline-2,4-dione
CID 78411686
N-[1-(1-adamantyl)ethyl]-4-[(6,7-dimethoxy-2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)methyl]benzamide
CID 75550072
1-benzyl-2-oxo-N-propan-2-yl-3H-indole-5-carboxamide
CID 71840675
3-[(7-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-propan-2-ylbenzamide
CID 4221788
(3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137297
(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98346033

Frequently Asked Questions

What is the IUPAC name of 4-[[6,7-dimethoxy-1-[(3-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[[6,7-dimethoxy-1-[(3-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide (CID 75550242) is 4-[[6,7-dimethoxy-1-[(3-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[[6,7-dimethoxy-1-[(3-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[[6,7-dimethoxy-1-[(3-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide is COC1CC2C(=O)N(Cc3ccc(C(=O)NC(C)C)cc3)C(=O)N(Cc3cccc(C)c3)C2CC1OC.
What is the InChIKey of 4-[[6,7-dimethoxy-1-[(3-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is CIVBLMVBJZVMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-18(2)30-27(33)22-11-9-20(10-12-22)16-32-28(34)23-14-25(36-4)26(37-5)15-24(23)31(29(32)35)17-21-8-6-7-19(3)13-21/h6-13,18,23-26H,14-17H2,1-5H3,(H,30,33).
What are the key properties of 4-[[6,7-dimethoxy-1-[(3-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide?
4-[[6,7-dimethoxy-1-[(3-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 507.63 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6,7-dimethoxy-1-[(3-methylphenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 75550242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).