3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one

C27H31N3O3S — CID 23935366

IUPAC3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
SMILESCOc1cccc(-n2c(SCC(=O)N3CC4(C)CC3CC(C)(C)C4)nc3ccccc3c2=O)c1
InChIInChI=1S/C27H31N3O3S/c1-26(2)13-19-14-27(3,16-26)17-29(19)23(31)15-34-25-28-22-11-6-5-10-21(22)24(32)30(25)18-8-7-9-20(12-18)33-4/h5-12,19H,13-17H2,1-4H3
InChIKeyDCNJYOVUJCMHRP-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.91
Rot. Bonds5

About 3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one

3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one (PubChem CID 23935366) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
PubChem CID23935366
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
SMILESCOc1cccc(-n2c(SCC(=O)N3CC4(C)CC3CC(C)(C)C4)nc3ccccc3c2=O)c1
InChIInChI=1S/C27H31N3O3S/c1-26(2)13-19-14-27(3,16-26)17-29(19)23(31)15-34-25-28-22-11-6-5-10-21(22)24(32)30(25)18-8-7-9-20(12-18)33-4/h5-12,19H,13-17H2,1-4H3
InChIKeyDCNJYOVUJCMHRP-UHFFFAOYSA-N
XLogP4.91
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,5-dimethylphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
CID 23987164
3-[2,5-bis(trifluoromethyl)phenyl]-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one
CID 4313599
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 8017664
N-(1-adamantyl)-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5219561
3-[2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-1,3-oxazolidin-2-one
CID 8742329
N-cyclohexyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1073126
2-ethylsulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 714917
N,N-dibenzyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2365711
3-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 8921562
2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3149628
N-ethyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-naphthalen-1-ylacetamide
CID 2373680
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533100

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one (CID 23935366) is 3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one is COc1cccc(-n2c(SCC(=O)N3CC4(C)CC3CC(C)(C)C4)nc3ccccc3c2=O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one?
The InChIKey is DCNJYOVUJCMHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-26(2)13-19-14-27(3,16-26)17-29(19)23(31)15-34-25-28-22-11-6-5-10-21(22)24(32)30(25)18-8-7-9-20(12-18)33-4/h5-12,19H,13-17H2,1-4H3.
What are the key properties of 3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one?
3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one has a molecular weight of 477.63 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-2-[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 23935366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).