8-methyl-2-[[1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C22H34N4OS — CID 154826829

IUPAC8-methyl-2-[[1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCc1cccnc1CN1CCC(SCC2NC(=O)C3CCCC(C)C3N2)CC1
InChIInChI=1S/C22H34N4OS/c1-15-6-4-10-23-19(15)13-26-11-8-17(9-12-26)28-14-20-24-21-16(2)5-3-7-18(21)22(27)25-20/h4,6,10,16-18,20-21,24H,3,5,7-9,11-14H2,1-2H3,(H,25,27)
InChIKeyVCYBCWSQYFDWBT-UHFFFAOYSA-N
MW402.61 g/mol
LogP2.94
Rot. Bonds5

About 8-methyl-2-[[1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

8-methyl-2-[[1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 154826829) has the molecular formula C22H34N4OS and a molecular weight of 402.61 g/mol. Its IUPAC name is 8-methyl-2-[[1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name8-methyl-2-[[1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID154826829
Molecular FormulaC22H34N4OS
Molecular Weight402.61 g/mol
Exact Mass402.25
IUPAC Name8-methyl-2-[[1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCc1cccnc1CN1CCC(SCC2NC(=O)C3CCCC(C)C3N2)CC1
InChIInChI=1S/C22H34N4OS/c1-15-6-4-10-23-19(15)13-26-11-8-17(9-12-26)28-14-20-24-21-16(2)5-3-7-18(21)22(27)25-20/h4,6,10,16-18,20-21,24H,3,5,7-9,11-14H2,1-2H3,(H,25,27)
InChIKeyVCYBCWSQYFDWBT-UHFFFAOYSA-N
XLogP2.94
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-methyl-2-[[1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one with MolForge

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Related Compounds

5-[2-Oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]ethyl]-2-phenyl-3-(2-pyridin-2-ylethyl)-1,3-thiazolidin-4-one
CID 59555245
US10562891, Example 281
CID 154826960
US10676446, Example 16
CID 155818276
1-[1-[1-methyl-2-(methylthio)ethyl]-4-piperidyl]-N-(2-pyridylmethyl)isonipecotamide
CID 24790340
US10562891, Example 18
CID 154826716
US10562891, Example 80
CID 154826770
US10562891, Example 123
CID 154826807
US10562891, Example 145
CID 154826828
US10562891, Example 151
CID 154826834
US10562891, Example 153
CID 154826836
US10676446, Example 18
CID 155818278
US10800792, Example 669
CID 155921440

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[[1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 8-methyl-2-[[1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 154826829) is 8-methyl-2-[[1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 8-methyl-2-[[1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 8-methyl-2-[[1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is Cc1cccnc1CN1CCC(SCC2NC(=O)C3CCCC(C)C3N2)CC1.
What is the InChIKey of 8-methyl-2-[[1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is VCYBCWSQYFDWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4OS/c1-15-6-4-10-23-19(15)13-26-11-8-17(9-12-26)28-14-20-24-21-16(2)5-3-7-18(21)22(27)25-20/h4,6,10,16-18,20-21,24H,3,5,7-9,11-14H2,1-2H3,(H,25,27).
What are the key properties of 8-methyl-2-[[1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
8-methyl-2-[[1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 402.61 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[[1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 154826829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).