2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C20H30N4O2S — CID 154826801

IUPAC2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CSC2CCOCC2)NC2CC(NCc3ccncc3)CCC12
InChIInChI=1S/C20H30N4O2S/c25-20-17-2-1-15(22-12-14-3-7-21-8-4-14)11-18(17)23-19(24-20)13-27-16-5-9-26-10-6-16/h3-4,7-8,15-19,22-23H,1-2,5-6,9-13H2,(H,24,25)
InChIKeyXRPLJOCDTHULGL-UHFFFAOYSA-N
MW390.55 g/mol
LogP1.67
Rot. Bonds6

About 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 154826801) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID154826801
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CSC2CCOCC2)NC2CC(NCc3ccncc3)CCC12
InChIInChI=1S/C20H30N4O2S/c25-20-17-2-1-15(22-12-14-3-7-21-8-4-14)11-18(17)23-19(24-20)13-27-16-5-9-26-10-6-16/h3-4,7-8,15-19,22-23H,1-2,5-6,9-13H2,(H,24,25)
InChIKeyXRPLJOCDTHULGL-UHFFFAOYSA-N
XLogP1.67
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one with MolForge

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Related Compounds

US10562891, Example 281
CID 154826960
(R)-4,6-dimethyl-2-(pyridin-4-yl)-5,7-dihydro-3-oxa-1-thia-7-azaacenaphthylen-8(4H)-one
CID 169552055
(S)-4,6-dimethyl-2-(pyridin-4-yl)-5,7-dihydro-3-oxa-1-thia-7-azaacenaphthylen-8(4H)-one
CID 169552056
4-oxo-N-(pyridin-4-ylmethyl)-5,5a,6,7,8,9,9a,9b-octahydro-3aH-thieno[3,2-c]quinoline-7-carboxamide
CID 76587096
US10562891, Example 18
CID 154826716
US10562891, Example 80
CID 154826770
US10562891, Example 100
CID 154826788
US10562891, Example 106
CID 154826791
US10562891, Example 123
CID 154826807
US10562891, Example 146
CID 154826829
US10562891, Example 81
CID 154826771
US10562891, Example 86
CID 154826776

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 154826801) is 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(CSC2CCOCC2)NC2CC(NCc3ccncc3)CCC12.
What is the InChIKey of 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is XRPLJOCDTHULGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c25-20-17-2-1-15(22-12-14-3-7-21-8-4-14)11-18(17)23-19(24-20)13-27-16-5-9-26-10-6-16/h3-4,7-8,15-19,22-23H,1-2,5-6,9-13H2,(H,24,25).
What are the key properties of 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 390.55 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-4-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 154826801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).