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

C24H35N5OS — CID 154826831

IUPAC8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCC1CCCC2C(=O)NC(CSC3CCN(Cc4ccc5cnn(C)c5c4)CC3)NC12
InChIInChI=1S/C24H35N5OS/c1-16-4-3-5-20-23(16)26-22(27-24(20)30)15-31-19-8-10-29(11-9-19)14-17-6-7-18-13-25-28(2)21(18)12-17/h6-7,12-13,16,19-20,22-23,26H,3-5,8-11,14-15H2,1-2H3,(H,27,30)
InChIKeyWTALIEYANHTGMH-UHFFFAOYSA-N
MW441.65 g/mol
LogP3.12
Rot. Bonds5

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

8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 154826831) has the molecular formula C24H35N5OS and a molecular weight of 441.65 g/mol. Its IUPAC name is 8-methyl-2-[[1-[(1-methylindazol-6-yl)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-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID154826831
Molecular FormulaC24H35N5OS
Molecular Weight441.65 g/mol
Exact Mass441.26
IUPAC Name8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCC1CCCC2C(=O)NC(CSC3CCN(Cc4ccc5cnn(C)c5c4)CC3)NC12
InChIInChI=1S/C24H35N5OS/c1-16-4-3-5-20-23(16)26-22(27-24(20)30)15-31-19-8-10-29(11-9-19)14-17-6-7-18-13-25-28(2)21(18)12-17/h6-7,12-13,16,19-20,22-23,26H,3-5,8-11,14-15H2,1-2H3,(H,27,30)
InChIKeyWTALIEYANHTGMH-UHFFFAOYSA-N
XLogP3.12
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.65
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-methyl-2-[[1-[(1-methylindazol-6-yl)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

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CID 154826834
US10562891, Example 154
CID 154826837
US10562891, Example 143
CID 154826826
US20240116946, Example 10
CID 171902605
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3-(6-methylindazol-1-yl)-N-(thian-4-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[[1-[(1-methylindazol-6-yl)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-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 154826831) is 8-methyl-2-[[1-[(1-methylindazol-6-yl)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-[(1-methylindazol-6-yl)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-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is CC1CCCC2C(=O)NC(CSC3CCN(Cc4ccc5cnn(C)c5c4)CC3)NC12.
What is the InChIKey of 8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is WTALIEYANHTGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5OS/c1-16-4-3-5-20-23(16)26-22(27-24(20)30)15-31-19-8-10-29(11-9-19)14-17-6-7-18-13-25-28(2)21(18)12-17/h6-7,12-13,16,19-20,22-23,26H,3-5,8-11,14-15H2,1-2H3,(H,27,30).
What are the key properties of 8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 441.65 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[[1-[(1-methylindazol-6-yl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 154826831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).