1-[4-[2-[3-hydroxy-3-(methoxymethyl)cyclohexyl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone

C27H40N4O3 — CID 123393849

IUPAC1-[4-[2-[3-hydroxy-3-(methoxymethyl)cyclohexyl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone
SMILESCOCC1(O)CCCC(CCC2CCCC3(C)C(C(=O)Cn4nc5ccncc5n4)CCC23)C1
InChIInChI=1S/C27H40N4O3/c1-26-12-4-6-20(8-7-19-5-3-13-27(33,15-19)18-34-2)21(26)9-10-22(26)25(32)17-31-29-23-11-14-28-16-24(23)30-31/h11,14,16,19-22,33H,3-10,12-13,15,17-18H2,1-2H3
InChIKeySITWKGWZDAGXFN-UHFFFAOYSA-N
MW468.64 g/mol
LogP4.58
Rot. Bonds8

About 1-[4-[2-[3-hydroxy-3-(methoxymethyl)cyclohexyl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone

1-[4-[2-[3-hydroxy-3-(methoxymethyl)cyclohexyl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone (PubChem CID 123393849) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is 1-[4-[2-[3-hydroxy-3-(methoxymethyl)cyclohexyl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-[3-hydroxy-3-(methoxymethyl)cyclohexyl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone
PubChem CID123393849
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name1-[4-[2-[3-hydroxy-3-(methoxymethyl)cyclohexyl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone
SMILESCOCC1(O)CCCC(CCC2CCCC3(C)C(C(=O)Cn4nc5ccncc5n4)CCC23)C1
InChIInChI=1S/C27H40N4O3/c1-26-12-4-6-20(8-7-19-5-3-13-27(33,15-19)18-34-2)21(26)9-10-22(26)25(32)17-31-29-23-11-14-28-16-24(23)30-31/h11,14,16,19-22,33H,3-10,12-13,15,17-18H2,1-2H3
InChIKeySITWKGWZDAGXFN-UHFFFAOYSA-N
XLogP4.58
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-[3-hydroxy-3-(methoxymethyl)cyclohexyl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone with MolForge

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Related Compounds

1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone
CID 123769010
1-[(1R,2R,5S,8R,11R,12S,15S,16S)-5-hydroxy-16-methyl-15-pentacyclo[9.7.0.02,8.05,7.012,16]octadecanyl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone
CID 139393576
1-[(3R,5R,9R,10S,13S,14S,17S)-3-(difluoromethyl)-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone
CID 163815760
dipotassium;2-bromo-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydride;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-1-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone;1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazolo[4,5-c]pyridin-3-yl)ethanone;2H-imidazo[4,5-c]pyridine;methane;methanethiol;oxido formate
CID 159521951
1-[(3R,5S,9R,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-pyrazolo[4,3-b]pyridin-2-ylethanone
CID 144732426
1-[4-[2-(3-hydroxy-3-methylcyclohexyl)ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(1H-1,2,4-triazol-5-yl)ethanone
CID 123276467
1-[(1S,4aS,4bR,6aS,8R,10aS,10bR,12aS)-8-hydroxy-8-(methoxymethyl)-12a-methyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]-2-(5-methyltetrazol-2-yl)ethanone
CID 156632645
1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 174158816
1-[(3S,5R,8R,9R,10R,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 176777019
1-[3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 73026595
1-[(3R,5S,10S,13S,17S)-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(triazol-1-yl)ethanone
CID 118447426
1-[3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
CID 78109717

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-hydroxy-3-(methoxymethyl)cyclohexyl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone?
The IUPAC name of 1-[4-[2-[3-hydroxy-3-(methoxymethyl)cyclohexyl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone (CID 123393849) is 1-[4-[2-[3-hydroxy-3-(methoxymethyl)cyclohexyl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone.
What is the SMILES notation for 1-[4-[2-[3-hydroxy-3-(methoxymethyl)cyclohexyl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone?
The canonical SMILES for 1-[4-[2-[3-hydroxy-3-(methoxymethyl)cyclohexyl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone is COCC1(O)CCCC(CCC2CCCC3(C)C(C(=O)Cn4nc5ccncc5n4)CCC23)C1.
What is the InChIKey of 1-[4-[2-[3-hydroxy-3-(methoxymethyl)cyclohexyl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone?
The InChIKey is SITWKGWZDAGXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-26-12-4-6-20(8-7-19-5-3-13-27(33,15-19)18-34-2)21(26)9-10-22(26)25(32)17-31-29-23-11-14-28-16-24(23)30-31/h11,14,16,19-22,33H,3-10,12-13,15,17-18H2,1-2H3.
What are the key properties of 1-[4-[2-[3-hydroxy-3-(methoxymethyl)cyclohexyl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone?
1-[4-[2-[3-hydroxy-3-(methoxymethyl)cyclohexyl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone has a molecular weight of 468.64 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-hydroxy-3-(methoxymethyl)cyclohexyl]ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-(triazolo[4,5-c]pyridin-2-yl)ethanone is sourced from PubChem (CID 123393849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).