N-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide

C26H30N4O6 — CID 59587237

IUPACN-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide
SMILESCOc1ccc(Cn2c(=O)c3cc(CNC(C)=O)ccc3n(C3CCN(C(C)=O)C3)c2=O)cc1OC
InChIInChI=1S/C26H30N4O6/c1-16(31)27-13-18-5-7-22-21(11-18)25(33)29(14-19-6-8-23(35-3)24(12-19)36-4)26(34)30(22)20-9-10-28(15-20)17(2)32/h5-8,11-12,20H,9-10,13-15H2,1-4H3,(H,27,31)
InChIKeyYZNAOWJXWUFWBJ-UHFFFAOYSA-N
MW494.55 g/mol
LogP1.66
Rot. Bonds7

About N-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide

N-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide (PubChem CID 59587237) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is N-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide
PubChem CID59587237
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC NameN-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide
SMILESCOc1ccc(Cn2c(=O)c3cc(CNC(C)=O)ccc3n(C3CCN(C(C)=O)C3)c2=O)cc1OC
InChIInChI=1S/C26H30N4O6/c1-16(31)27-13-18-5-7-22-21(11-18)25(33)29(14-19-6-8-23(35-3)24(12-19)36-4)26(34)30(22)20-9-10-28(15-20)17(2)32/h5-8,11-12,20H,9-10,13-15H2,1-4H3,(H,27,31)
InChIKeyYZNAOWJXWUFWBJ-UHFFFAOYSA-N
XLogP1.66
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 3-[6-(acetamidomethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate
CID 59587074
6-bromo-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione
CID 59587260
tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate
CID 59587063
6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione
CID 59587121
1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile
CID 59587217
6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione
CID 151559568
[4-[[6-(1,3-difluoropropan-2-yloxy)-1-(1-formylpiperidin-4-yl)-2,4-dioxoquinazolin-3-yl]methyl]-2-methoxyphenyl] propan-2-yl carbonate
CID 59587289
6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(6-oxopiperidin-3-yl)quinazoline-2,4-dione
CID 59587340
6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-piperidin-3-ylquinazoline-2,4-dione
CID 59587229
tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 18509669
5-acetyl-3-[(3,4-dimethoxyphenyl)methyl]-1-(4-hydroxycyclohexyl)benzimidazol-2-one
CID 18509734
4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
CID 25253655

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide?
The IUPAC name of N-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide (CID 59587237) is N-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide?
The canonical SMILES for N-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide is COc1ccc(Cn2c(=O)c3cc(CNC(C)=O)ccc3n(C3CCN(C(C)=O)C3)c2=O)cc1OC.
What is the InChIKey of N-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide?
The InChIKey is YZNAOWJXWUFWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c1-16(31)27-13-18-5-7-22-21(11-18)25(33)29(14-19-6-8-23(35-3)24(12-19)36-4)26(34)30(22)20-9-10-28(15-20)17(2)32/h5-8,11-12,20H,9-10,13-15H2,1-4H3,(H,27,31).
What are the key properties of N-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide?
N-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide has a molecular weight of 494.55 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide is sourced from PubChem (CID 59587237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).