7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

C21H27N3O3S — CID 78345024

IUPAC7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
SMILESCOCCN1C(=O)C2CCC(C(=O)N3CCc4ccccc4C3)CC2NC1=S
InChIInChI=1S/C21H27N3O3S/c1-27-11-10-24-20(26)17-7-6-15(12-18(17)22-21(24)28)19(25)23-9-8-14-4-2-3-5-16(14)13-23/h2-5,15,17-18H,6-13H2,1H3,(H,22,28)
InChIKeyRSEQWVDOBMCRCA-UHFFFAOYSA-N
MW401.53 g/mol
LogP1.72
Rot. Bonds4

About 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one

7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one (PubChem CID 78345024) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
PubChem CID78345024
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one
SMILESCOCCN1C(=O)C2CCC(C(=O)N3CCc4ccccc4C3)CC2NC1=S
InChIInChI=1S/C21H27N3O3S/c1-27-11-10-24-20(26)17-7-6-15(12-18(17)22-21(24)28)19(25)23-9-8-14-4-2-3-5-16(14)13-23/h2-5,15,17-18H,6-13H2,1H3,(H,22,28)
InChIKeyRSEQWVDOBMCRCA-UHFFFAOYSA-N
XLogP1.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one with MolForge

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Related Compounds

3-(2-methoxyethyl)-4-oxo-N-(2-phenylethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 78345025
N-(4-fluorophenyl)-3-(2-methoxyethyl)-4-oxo-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxamide
CID 73453155
(3-aminocyclopentyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 66030477
[1-(2-methoxyethyl)pyrrolidin-3-yl]-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162638166
methyl 4-oxo-3-[3-oxo-3-[2-(4-phenylpiperazin-1-yl)ethylamino]propyl]-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-7-carboxylate
CID 74824606
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
(3aR,7aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2489759
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 109149020
3,4-dihydro-1H-isoquinolin-2-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3747490
5-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]-2-methylpyridazin-3-one
CID 53204011
(7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)azepan-2-one
CID 129402879

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The IUPAC name of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one (CID 78345024) is 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one.
What is the SMILES notation for 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The canonical SMILES for 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one is COCCN1C(=O)C2CCC(C(=O)N3CCc4ccccc4C3)CC2NC1=S.
What is the InChIKey of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
The InChIKey is RSEQWVDOBMCRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-27-11-10-24-20(26)17-7-6-15(12-18(17)22-21(24)28)19(25)23-9-8-14-4-2-3-5-16(14)13-23/h2-5,15,17-18H,6-13H2,1H3,(H,22,28).
What are the key properties of 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one?
7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one has a molecular weight of 401.53 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-(2-methoxyethyl)-2-sulfanylidene-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-4-one is sourced from PubChem (CID 78345024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).