tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate

C27H33N3O7 — CID 59587063

IUPACtert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2c(=O)c3cc(O)ccc3n(C3CCN(C(=O)OC(C)(C)C)CC3)c2=O)cc1OC
InChIInChI=1S/C27H33N3O7/c1-27(2,3)37-26(34)28-12-10-18(11-13-28)30-21-8-7-19(31)15-20(21)24(32)29(25(30)33)16-17-6-9-22(35-4)23(14-17)36-5/h6-9,14-15,18,31H,10-13,16H2,1-5H3
InChIKeyKNUYIDIDKVIIQN-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.51
Rot. Bonds5

About tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate (PubChem CID 59587063) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate
PubChem CID59587063
Molecular FormulaC27H33N3O7
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC Nametert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate
SMILESCOc1ccc(Cn2c(=O)c3cc(O)ccc3n(C3CCN(C(=O)OC(C)(C)C)CC3)c2=O)cc1OC
InChIInChI=1S/C27H33N3O7/c1-27(2,3)37-26(34)28-12-10-18(11-13-28)30-21-8-7-19(31)15-20(21)24(32)29(25(30)33)16-17-6-9-22(35-4)23(14-17)36-5/h6-9,14-15,18,31H,10-13,16H2,1-5H3
InChIKeyKNUYIDIDKVIIQN-UHFFFAOYSA-N
XLogP3.51
TPSA112.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate with MolForge

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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
tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 18509669
N-[[1-(1-acetylpyrrolidin-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazolin-6-yl]methyl]acetamide
CID 59587237
6-bromo-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione
CID 59587260
6-(2,2-difluoroethoxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpiperidin-4-yl)quinazoline-2,4-dione
CID 151559568
tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 70016402
6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-[1-(2-phenylmethoxyacetyl)pyrrolidin-3-yl]quinazoline-2,4-dione
CID 59587121
3-[(3,4-dimethoxyphenyl)methyl]-6-(2-hydroxy-5-trimethylsilylpent-4-yn-2-yl)-1-(oxan-4-yl)quinazoline-2,4-dione
CID 66732326
6-(1,3-difluoropropan-2-yloxy)-3-[(3,4-dimethoxyphenyl)methyl]-1-(6-oxopiperidin-3-yl)quinazoline-2,4-dione
CID 59587340
1-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(3,4-dimethoxyphenyl)methyl]-2,4-dioxoquinazoline-6-carbonitrile
CID 59587217
4-[6-(2,2-difluoroethoxy)-3-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-dioxoquinazolin-1-yl]piperidine-1-carbaldehyde
CID 25253655
[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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate (CID 59587063) is tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate is COc1ccc(Cn2c(=O)c3cc(O)ccc3n(C3CCN(C(=O)OC(C)(C)C)CC3)c2=O)cc1OC.
What is the InChIKey of tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate?
The InChIKey is KNUYIDIDKVIIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-27(2,3)37-26(34)28-12-10-18(11-13-28)30-21-8-7-19(31)15-20(21)24(32)29(25(30)33)16-17-6-9-22(35-4)23(14-17)36-5/h6-9,14-15,18,31H,10-13,16H2,1-5H3.
What are the key properties of tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate has a molecular weight of 511.58 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59587063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).