2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-3-[(2S)-butan-2-yl]quinazolin-4-one

C23H31N3O2S — CID 11933611

IUPAC2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-3-[(2S)-butan-2-yl]quinazolin-4-one
SMILESCC[C@H](C)n1c(SCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)nc2ccccc2c1=O
InChIInChI=1S/C23H31N3O2S/c1-3-16(2)26-22(28)19-10-6-7-11-20(19)24-23(26)29-15-21(27)25-13-12-17-8-4-5-9-18(17)14-25/h6-7,10-11,16-18H,3-5,8-9,12-15H2,1-2H3/t16-,17-,18+/m0/s1
InChIKeyBRVCSNUWPZICJK-OKZBNKHCSA-N
MW413.59 g/mol
LogP4.50
Rot. Bonds5

About 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-3-[(2S)-butan-2-yl]quinazolin-4-one

2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-3-[(2S)-butan-2-yl]quinazolin-4-one (PubChem CID 11933611) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-3-[(2S)-butan-2-yl]quinazolin-4-one.

Molecular Properties

Compound Name2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-3-[(2S)-butan-2-yl]quinazolin-4-one
PubChem CID11933611
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-3-[(2S)-butan-2-yl]quinazolin-4-one
SMILESCC[C@H](C)n1c(SCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)nc2ccccc2c1=O
InChIInChI=1S/C23H31N3O2S/c1-3-16(2)26-22(28)19-10-6-7-11-20(19)24-23(26)29-15-21(27)25-13-12-17-8-4-5-9-18(17)14-25/h6-7,10-11,16-18H,3-5,8-9,12-15H2,1-2H3/t16-,17-,18+/m0/s1
InChIKeyBRVCSNUWPZICJK-OKZBNKHCSA-N
XLogP4.50
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-3-[(2S)-butan-2-yl]quinazolin-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

(3S)-1-[2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxamide
CID 8807532
(2R)-1-[2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-2-carboxamide
CID 8807529
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 84840131
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2529335
2-(3-butan-2-yl-4-oxoquinazolin-2-yl)sulfanyl-N-propan-2-ylacetamide
CID 4813828
3-[(2S)-butan-2-yl]-2-phenacylsulfanylquinazolin-4-one
CID 2624453
2-[3-[(2S)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-phenylacetamide
CID 2624390
(2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylpropanamide
CID 40681888
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 9360878
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 2529333
3-[(2S)-1-methoxypropan-2-yl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 2097838
3-methyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 7421358

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-3-[(2S)-butan-2-yl]quinazolin-4-one?
The IUPAC name of 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-3-[(2S)-butan-2-yl]quinazolin-4-one (CID 11933611) is 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-3-[(2S)-butan-2-yl]quinazolin-4-one.
What is the SMILES notation for 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-3-[(2S)-butan-2-yl]quinazolin-4-one?
The canonical SMILES for 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-3-[(2S)-butan-2-yl]quinazolin-4-one is CC[C@H](C)n1c(SCC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)nc2ccccc2c1=O.
What is the InChIKey of 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-3-[(2S)-butan-2-yl]quinazolin-4-one?
The InChIKey is BRVCSNUWPZICJK-OKZBNKHCSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-3-16(2)26-22(28)19-10-6-7-11-20(19)24-23(26)29-15-21(27)25-13-12-17-8-4-5-9-18(17)14-25/h6-7,10-11,16-18H,3-5,8-9,12-15H2,1-2H3/t16-,17-,18+/m0/s1.
What are the key properties of 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-3-[(2S)-butan-2-yl]quinazolin-4-one?
2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-3-[(2S)-butan-2-yl]quinazolin-4-one has a molecular weight of 413.59 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]sulfanyl-3-[(2S)-butan-2-yl]quinazolin-4-one is sourced from PubChem (CID 11933611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).