6-bromo-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione

C30H30BrN3O6 — CID 59587260

IUPAC6-bromo-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3cc(Br)ccc3n(C3CCN(C(=O)COCc4ccccc4)C3)c2=O)cc1OC
InChIInChI=1S/C30H30BrN3O6/c1-38-26-11-8-21(14-27(26)39-2)16-33-29(36)24-15-22(31)9-10-25(24)34(30(33)37)23-12-13-32(17-23)28(35)19-40-18-20-6-4-3-5-7-20/h3-11,14-15,23H,12-13,16-19H2,1-2H3
InChIKeyBOZYRQMJIGHVKI-UHFFFAOYSA-N
MW608.49 g/mol
LogP3.98
Rot. Bonds9

About 6-bromo-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione

6-bromo-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione (PubChem CID 59587260) has the molecular formula C30H30BrN3O6 and a molecular weight of 608.49 g/mol. Its IUPAC name is 6-bromo-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione.

Molecular Properties

Compound Name6-bromo-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione
PubChem CID59587260
Molecular FormulaC30H30BrN3O6
Molecular Weight608.49 g/mol
Exact Mass607.13
IUPAC Name6-bromo-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione
SMILESCOc1ccc(Cn2c(=O)c3cc(Br)ccc3n(C3CCN(C(=O)COCc4ccccc4)C3)c2=O)cc1OC
InChIInChI=1S/C30H30BrN3O6/c1-38-26-11-8-21(14-27(26)39-2)16-33-29(36)24-15-22(31)9-10-25(24)34(30(33)37)23-12-13-32(17-23)28(35)19-40-18-20-6-4-3-5-7-20/h3-11,14-15,23H,12-13,16-19H2,1-2H3
InChIKeyBOZYRQMJIGHVKI-UHFFFAOYSA-N
XLogP3.98
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-(3-bromophenyl)-2-oxoethyl]-3-(2-furylmethyl)-6,7-dimethoxyquinazoline-2,4(1H,3H)-dione
CID 3237050
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2,4-dioxo-3-(tetrahydrofuran-2-ylmethyl)-3,4-dihydroquinazolin-1(2H)-yl]acetamide
CID 16195221
6-Bromo-2-(3,4-dimethoxyphenyl)-3-(3-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 4461667
2-{3-[2-(3,4-Dimethoxyphenyl)ethyl]-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-1-YL}-N-methyl-N-phenylacetamide
CID 6621523
1-[2-(3-Bromophenyl)-2-oxoethyl]-6,7-dimethoxy-3-[(oxolan-2-YL)methyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione
CID 22429930
6-(4-bromophenyl)-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 57383941
6-(1,3-Difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione
CID 59587121
6-(1,3-Difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)azetidin-3-yl]quinazoline-2,4-dione
CID 59587277
6-(1,3-Difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione
CID 59587286
6-(1,3-Difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)piperidin-3-yl]quinazoline-2,4-dione
CID 59587350
6-Bromo-1-[(3,4-difluorophenyl)methyl]-3-[(4-methoxyphenyl)methyl]quinazoline-2,4-dione
CID 178020558
6-[(3-bromophenyl)methyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 60202279

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione?
The IUPAC name of 6-bromo-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione (CID 59587260) is 6-bromo-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione.
What is the SMILES notation for 6-bromo-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione?
The canonical SMILES for 6-bromo-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione is COc1ccc(Cn2c(=O)c3cc(Br)ccc3n(C3CCN(C(=O)COCc4ccccc4)C3)c2=O)cc1OC.
What is the InChIKey of 6-bromo-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione?
The InChIKey is BOZYRQMJIGHVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrN3O6/c1-38-26-11-8-21(14-27(26)39-2)16-33-29(36)24-15-22(31)9-10-25(24)34(30(33)37)23-12-13-32(17-23)28(35)19-40-18-20-6-4-3-5-7-20/h3-11,14-15,23H,12-13,16-19H2,1-2H3.
What are the key properties of 6-bromo-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione?
6-bromo-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione has a molecular weight of 608.49 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione is sourced from PubChem (CID 59587260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).