2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one

C22H27N3O2S — CID 8981753

IUPAC2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1C1CC1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C22H27N3O2S/c26-20(24-13-5-7-15-6-1-4-10-19(15)24)14-28-22-23-18-9-3-2-8-17(18)21(27)25(22)16-11-12-16/h2-3,8-9,15-16,19H,1,4-7,10-14H2/t15-,19-/m1/s1
InChIKeyMFDTVCWRGSIXMW-DNVCBOLYSA-N
MW397.54 g/mol
LogP4.00
Rot. Bonds4

About 2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one

2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one (PubChem CID 8981753) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one.

Molecular Properties

Compound Name2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one
PubChem CID8981753
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one
SMILESO=C(CSc1nc2ccccc2c(=O)n1C1CC1)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C22H27N3O2S/c26-20(24-13-5-7-15-6-1-4-10-19(15)24)14-28-22-23-18-9-3-2-8-17(18)21(27)25(22)16-11-12-16/h2-3,8-9,15-16,19H,1,4-7,10-14H2/t15-,19-/m1/s1
InChIKeyMFDTVCWRGSIXMW-DNVCBOLYSA-N
XLogP4.00
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

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
3-cyclohexyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1213864
3-cyclopentyl-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 78764352
3-cyclopentyl-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 7988444
3-cyclohexyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 42968012
3-cyclopropyl-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 8981120
3-cyclopropyl-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylquinazolin-4-one
CID 8979691
(3R)-1-[2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetyl]piperidine-3-carboxamide
CID 8981662
N-cyclohexyl-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 8979979
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 9362378
3-cyclohexyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 24605212
3-cyclopentyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41380703

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one?
The IUPAC name of 2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one (CID 8981753) is 2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one.
What is the SMILES notation for 2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one?
The canonical SMILES for 2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one is O=C(CSc1nc2ccccc2c(=O)n1C1CC1)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one?
The InChIKey is MFDTVCWRGSIXMW-DNVCBOLYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c26-20(24-13-5-7-15-6-1-4-10-19(15)24)14-28-22-23-18-9-3-2-8-17(18)21(27)25(22)16-11-12-16/h2-3,8-9,15-16,19H,1,4-7,10-14H2/t15-,19-/m1/s1.
What are the key properties of 2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one?
2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one has a molecular weight of 397.54 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]sulfanyl-3-cyclopropylquinazolin-4-one is sourced from PubChem (CID 8981753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).