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

C24H35N5OS — CID 154826826

IUPAC8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCC1CCCC2C(=O)NC(CSC3CCN(Cc4nn(C)c5ccccc45)CC3)NC12
InChIInChI=1S/C24H35N5OS/c1-16-6-5-8-19-23(16)25-22(26-24(19)30)15-31-17-10-12-29(13-11-17)14-20-18-7-3-4-9-21(18)28(2)27-20/h3-4,7,9,16-17,19,22-23,25H,5-6,8,10-15H2,1-2H3,(H,26,30)
InChIKeyRHTOTMHPMIDTPL-UHFFFAOYSA-N
MW441.65 g/mol
LogP3.12
Rot. Bonds5

About 8-methyl-2-[[1-[(1-methylindazol-3-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-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 154826826) has the molecular formula C24H35N5OS and a molecular weight of 441.65 g/mol. Its IUPAC name is 8-methyl-2-[[1-[(1-methylindazol-3-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-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID154826826
Molecular FormulaC24H35N5OS
Molecular Weight441.65 g/mol
Exact Mass441.26
IUPAC Name8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCC1CCCC2C(=O)NC(CSC3CCN(Cc4nn(C)c5ccccc45)CC3)NC12
InChIInChI=1S/C24H35N5OS/c1-16-6-5-8-19-23(16)25-22(26-24(19)30)15-31-17-10-12-29(13-11-17)14-20-18-7-3-4-9-21(18)28(2)27-20/h3-4,7,9,16-17,19,22-23,25H,5-6,8,10-15H2,1-2H3,(H,26,30)
InChIKeyRHTOTMHPMIDTPL-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-3-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

US10562891, Example 148
CID 154826831
US10562891, Example 154
CID 154826837
2-[2-(1-methyl-3-phenylpyrazol-5-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 166596467
3-[2-[4-(6-fluoro-1-methylindazol-3-yl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
CID 19020631
6-fluoro-3-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
CID 167998644
N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]quinuclidine-2-carboxamide
CID 138809167
3-(5-Methyl-3-phenylindazol-1-yl)-2-phenyl-1-piperazin-1-ylpropan-1-one
CID 21494257
8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 138696653
N-[(4-methylpiperazin-1-yl)-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]methyl]cyclohexanecarboxamide
CID 141659250
1-[(1-methylindazol-3-yl)methyl]-N-[(1-methylsulfinylpiperidin-4-yl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 142286468
3-(3-methylindazol-1-yl)-N-(thian-4-yl)propanamide
CID 52422742
1-methyl-N-(((1S,9aR)-octahydro-1H-quinolizin-1-yl)methyl)-1H-indazole-3-carboxamide
CID 71753799

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[[1-[(1-methylindazol-3-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-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 154826826) is 8-methyl-2-[[1-[(1-methylindazol-3-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-3-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-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is CC1CCCC2C(=O)NC(CSC3CCN(Cc4nn(C)c5ccccc45)CC3)NC12.
What is the InChIKey of 8-methyl-2-[[1-[(1-methylindazol-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is RHTOTMHPMIDTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5OS/c1-16-6-5-8-19-23(16)25-22(26-24(19)30)15-31-17-10-12-29(13-11-17)14-20-18-7-3-4-9-21(18)28(2)27-20/h3-4,7,9,16-17,19,22-23,25H,5-6,8,10-15H2,1-2H3,(H,26,30).
What are the key properties of 8-methyl-2-[[1-[(1-methylindazol-3-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-3-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-3-yl)methyl]piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 154826826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).