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

C23H33N5OS — CID 154826834

IUPAC8-methyl-2-[[1-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCC1CCCC2C(=O)NC(CSC3CCN(Cc4c[nH]c5ccncc45)CC3)NC12
InChIInChI=1S/C23H33N5OS/c1-15-3-2-4-18-22(15)26-21(27-23(18)29)14-30-17-6-9-28(10-7-17)13-16-11-25-20-5-8-24-12-19(16)20/h5,8,11-12,15,17-18,21-22,25-26H,2-4,6-7,9-10,13-14H2,1H3,(H,27,29)
InChIKeyHJMMYTFDYKCOKS-UHFFFAOYSA-N
MW427.62 g/mol
LogP3.11
Rot. Bonds5

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

8-methyl-2-[[1-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 154826834) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is 8-methyl-2-[[1-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name8-methyl-2-[[1-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID154826834
Molecular FormulaC23H33N5OS
Molecular Weight427.62 g/mol
Exact Mass427.24
IUPAC Name8-methyl-2-[[1-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCC1CCCC2C(=O)NC(CSC3CCN(Cc4c[nH]c5ccncc45)CC3)NC12
InChIInChI=1S/C23H33N5OS/c1-15-3-2-4-18-22(15)26-21(27-23(18)29)14-30-17-6-9-28(10-7-17)13-16-11-25-20-5-8-24-12-19(16)20/h5,8,11-12,15,17-18,21-22,25-26H,2-4,6-7,9-10,13-14H2,1H3,(H,27,29)
InChIKeyHJMMYTFDYKCOKS-UHFFFAOYSA-N
XLogP3.11
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 8-methyl-2-[[1-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)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

1-(3-(1H-Indol-3-yl)propanoyl)-6-butyl-8-(piperidin-4-ylmethyl)tetrahydro-1H-pyrazino[1,2-a]pyrimidine-4,7(6H,8H)-dione
CID 146420437
(S)-2-Amino-N-((4aR,5R)-2-benzyl-1,3-dioxo-octahydro-pyrido[1,2-c]pyrimidin-5-yl)-3-(1H-indol-3-yl)-propionamide
CID 44361528
(S)-2-Amino-N-((4aS,5S)-2-benzyl-1,3-dioxo-octahydro-pyrido[1,2-c]pyrimidin-5-yl)-3-(1H-indol-3-yl)-propionamide
CID 44361586
1-Cyclohexanoyl-3-[1-(2-[3-indolyl]ethyl)piperid-4-yl]urea
CID 12608574
US10562891, Example 18
CID 154826716
US10562891, Example 146
CID 154826829
US10562891, Example 148
CID 154826831
3-(1H-indol-3-yl)-N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propanamide
CID 134804606
4-[(5R,6R,9S,13S)-7-benzyl-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]-N-[2-(1H-indol-3-yl)ethyl]butanamide
CID 177656150
N-[(2R)-1-[(3R)-3-[(dimethylamino)methyl]-6-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(4-fluorophenyl)sulfanylpiperidine-1-carboxamide
CID 142055924
2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione
CID 168985916
(4aS)-2-[4-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]butyl]-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidine-1,3-dione
CID 177078547

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[[1-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)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-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 154826834) is 8-methyl-2-[[1-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)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-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)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-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is CC1CCCC2C(=O)NC(CSC3CCN(Cc4c[nH]c5ccncc45)CC3)NC12.
What is the InChIKey of 8-methyl-2-[[1-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is HJMMYTFDYKCOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-15-3-2-4-18-22(15)26-21(27-23(18)29)14-30-17-6-9-28(10-7-17)13-16-11-25-20-5-8-24-12-19(16)20/h5,8,11-12,15,17-18,21-22,25-26H,2-4,6-7,9-10,13-14H2,1H3,(H,27,29).
What are the key properties of 8-methyl-2-[[1-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
8-methyl-2-[[1-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 427.62 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[[1-(1H-pyrrolo[3,2-c]pyridin-3-ylmethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 154826834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).