2-[(2S,6R)-4-(2-cyclohexyloxyethyl)-2,6-dimethylpiperidin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide

C29H42N6O4 — CID 166927281

IUPAC2-[(2S,6R)-4-(2-cyclohexyloxyethyl)-2,6-dimethylpiperidin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide
SMILESC[C@@H]1CC(CCOC2CCCCC2)C[C@H](C)N1CC(=O)Nc1cccc2c(N3CCC(=O)NC3=O)nn(C)c12
InChIInChI=1S/C29H42N6O4/c1-19-16-21(13-15-39-22-8-5-4-6-9-22)17-20(2)35(19)18-26(37)30-24-11-7-10-23-27(24)33(3)32-28(23)34-14-12-25(36)31-29(34)38/h7,10-11,19-22H,4-6,8-9,12-18H2,1-3H3,(H,30,37)(H,31,36,38)/t19-,20+,21?
InChIKeyPGZXXCUGYAUEQO-WCRBZPEASA-N
MW538.69 g/mol
LogP4.19
Rot. Bonds8

About 2-[(2S,6R)-4-(2-cyclohexyloxyethyl)-2,6-dimethylpiperidin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide

2-[(2S,6R)-4-(2-cyclohexyloxyethyl)-2,6-dimethylpiperidin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide (PubChem CID 166927281) has the molecular formula C29H42N6O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is 2-[(2S,6R)-4-(2-cyclohexyloxyethyl)-2,6-dimethylpiperidin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide.

Molecular Properties

Compound Name2-[(2S,6R)-4-(2-cyclohexyloxyethyl)-2,6-dimethylpiperidin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide
PubChem CID166927281
Molecular FormulaC29H42N6O4
Molecular Weight538.69 g/mol
Exact Mass538.33
IUPAC Name2-[(2S,6R)-4-(2-cyclohexyloxyethyl)-2,6-dimethylpiperidin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide
SMILESC[C@@H]1CC(CCOC2CCCCC2)C[C@H](C)N1CC(=O)Nc1cccc2c(N3CCC(=O)NC3=O)nn(C)c12
InChIInChI=1S/C29H42N6O4/c1-19-16-21(13-15-39-22-8-5-4-6-9-22)17-20(2)35(19)18-26(37)30-24-11-7-10-23-27(24)33(3)32-28(23)34-14-12-25(36)31-29(34)38/h7,10-11,19-22H,4-6,8-9,12-18H2,1-3H3,(H,30,37)(H,31,36,38)/t19-,20+,21?
InChIKeyPGZXXCUGYAUEQO-WCRBZPEASA-N
XLogP4.19
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2S,6R)-4-(2-cyclohexyloxyethyl)-2,6-dimethylpiperidin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide with MolForge

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Related Compounds

N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]-2-(4-propylpiperazin-1-yl)acetamide
CID 166912146
2-[(2R,6S)-4-[2-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide;hydrochloride
CID 162529703
2-[4-[2-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxyethyl]-2,6-dimethylpiperidin-1-yl]-N-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-7-yl]acetamide
CID 169321905
1-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]piperidine-4-carbaldehyde
CID 172630164
1-[1-methyl-7-(piperazin-1-ylmethyl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 176736496
2-[(2R,6S)-4-[3-[4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclohexyl]oxypropyl]-2,6-dimethylpiperazin-1-yl]-N-[3-(2,4-dioxopiperidin-1-yl)-1-methylindazol-7-yl]acetamide
CID 163683986
1-[7-(4-ethylpiperazin-1-yl)-1-methylindazol-3-yl]-1,3-diazinane-2,4-dione
CID 171821068
1-[7-fluoro-1-methyl-6-(1-piperidin-4-ylpiperidin-4-yl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 177160699
1-(7-fluoro-1-methyl-6-piperazin-1-ylindazol-3-yl)-1,3-diazinane-2,4-dione
CID 162725457
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-7-fluoro-1-methylindazol-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 162726023
1-[7-methyl-1-(oxetan-3-yl)indazol-3-yl]-1,3-diazinane-2,4-dione
CID 170024201
2-[7-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-4-azaspiro[2.5]octan-4-yl]acetic acid
CID 156506037

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-4-(2-cyclohexyloxyethyl)-2,6-dimethylpiperidin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide?
The IUPAC name of 2-[(2S,6R)-4-(2-cyclohexyloxyethyl)-2,6-dimethylpiperidin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide (CID 166927281) is 2-[(2S,6R)-4-(2-cyclohexyloxyethyl)-2,6-dimethylpiperidin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide.
What is the SMILES notation for 2-[(2S,6R)-4-(2-cyclohexyloxyethyl)-2,6-dimethylpiperidin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide?
The canonical SMILES for 2-[(2S,6R)-4-(2-cyclohexyloxyethyl)-2,6-dimethylpiperidin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide is C[C@@H]1CC(CCOC2CCCCC2)C[C@H](C)N1CC(=O)Nc1cccc2c(N3CCC(=O)NC3=O)nn(C)c12.
What is the InChIKey of 2-[(2S,6R)-4-(2-cyclohexyloxyethyl)-2,6-dimethylpiperidin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide?
The InChIKey is PGZXXCUGYAUEQO-WCRBZPEASA-N. The full InChI is InChI=1S/C29H42N6O4/c1-19-16-21(13-15-39-22-8-5-4-6-9-22)17-20(2)35(19)18-26(37)30-24-11-7-10-23-27(24)33(3)32-28(23)34-14-12-25(36)31-29(34)38/h7,10-11,19-22H,4-6,8-9,12-18H2,1-3H3,(H,30,37)(H,31,36,38)/t19-,20+,21?.
What are the key properties of 2-[(2S,6R)-4-(2-cyclohexyloxyethyl)-2,6-dimethylpiperidin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide?
2-[(2S,6R)-4-(2-cyclohexyloxyethyl)-2,6-dimethylpiperidin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide has a molecular weight of 538.69 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-4-(2-cyclohexyloxyethyl)-2,6-dimethylpiperidin-1-yl]-N-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-7-yl]acetamide is sourced from PubChem (CID 166927281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).