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

C22H34N4OS — CID 154826828

IUPAC8-methyl-2-[[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCc1cccc(CN2CCC(SCC3NC(=O)C4CCCC(C)C4N3)CC2)n1
InChIInChI=1S/C22H34N4OS/c1-15-5-3-8-19-21(15)24-20(25-22(19)27)14-28-18-9-11-26(12-10-18)13-17-7-4-6-16(2)23-17/h4,6-7,15,18-21,24H,3,5,8-14H2,1-2H3,(H,25,27)
InChIKeySWJNFFJGFSSOFP-UHFFFAOYSA-N
MW402.61 g/mol
LogP2.94
Rot. Bonds5

About 8-methyl-2-[[1-[(6-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-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 154826828) has the molecular formula C22H34N4OS and a molecular weight of 402.61 g/mol. Its IUPAC name is 8-methyl-2-[[1-[(6-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-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID154826828
Molecular FormulaC22H34N4OS
Molecular Weight402.61 g/mol
Exact Mass402.25
IUPAC Name8-methyl-2-[[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCc1cccc(CN2CCC(SCC3NC(=O)C4CCCC(C)C4N3)CC2)n1
InChIInChI=1S/C22H34N4OS/c1-15-5-3-8-19-21(15)24-20(25-22(19)27)14-28-18-9-11-26(12-10-18)13-17-7-4-6-16(2)23-17/h4,6-7,15,18-21,24H,3,5,8-14H2,1-2H3,(H,25,27)
InChIKeySWJNFFJGFSSOFP-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-[(6-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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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[[1-[(6-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-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 154826828) is 8-methyl-2-[[1-[(6-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-[(6-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-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is Cc1cccc(CN2CCC(SCC3NC(=O)C4CCCC(C)C4N3)CC2)n1.
What is the InChIKey of 8-methyl-2-[[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is SWJNFFJGFSSOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4OS/c1-15-5-3-8-19-21(15)24-20(25-22(19)27)14-28-18-9-11-26(12-10-18)13-17-7-4-6-16(2)23-17/h4,6-7,15,18-21,24H,3,5,8-14H2,1-2H3,(H,25,27).
What are the key properties of 8-methyl-2-[[1-[(6-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-[(6-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-[(6-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 154826828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).