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

C20H30N4O2S — CID 154826802

IUPAC2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-2-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CSC2CCOCC2)NC2CC(NCc3ccccn3)CCC12
InChIInChI=1S/C20H30N4O2S/c25-20-17-5-4-14(22-12-15-3-1-2-8-21-15)11-18(17)23-19(24-20)13-27-16-6-9-26-10-7-16/h1-3,8,14,16-19,22-23H,4-7,9-13H2,(H,24,25)
InChIKeyOPHXVBAWZPTZEJ-UHFFFAOYSA-N
MW390.55 g/mol
LogP1.67
Rot. Bonds6

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

2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-2-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 154826802) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-2-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-2-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID154826802
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-2-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CSC2CCOCC2)NC2CC(NCc3ccccn3)CCC12
InChIInChI=1S/C20H30N4O2S/c25-20-17-5-4-14(22-12-15-3-1-2-8-21-15)11-18(17)23-19(24-20)13-27-16-6-9-26-10-7-16/h1-3,8,14,16-19,22-23H,4-7,9-13H2,(H,24,25)
InChIKeyOPHXVBAWZPTZEJ-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

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-2-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-2-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 154826802) is 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-2-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-2-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-2-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(CSC2CCOCC2)NC2CC(NCc3ccccn3)CCC12.
What is the InChIKey of 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-2-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is OPHXVBAWZPTZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c25-20-17-5-4-14(22-12-15-3-1-2-8-21-15)11-18(17)23-19(24-20)13-27-16-6-9-26-10-7-16/h1-3,8,14,16-19,22-23H,4-7,9-13H2,(H,24,25).
What are the key properties of 2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-2-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-(oxan-4-ylsulfanylmethyl)-7-(pyridin-2-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-2-ylmethylamino)-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 154826802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).