3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,9-dimethyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one

C28H34N4O2 — CID 123562864

IUPAC3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,9-dimethyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCC1=CC(C2CCN(CCO)CC2)=CN2C(=O)C=C(c3ccc4c(cnn4C)c3)C(C)CC=C12
InChIInChI=1S/C28H34N4O2/c1-19-4-6-26-20(2)14-24(21-8-10-31(11-9-21)12-13-33)18-32(26)28(34)16-25(19)22-5-7-27-23(15-22)17-29-30(27)3/h5-7,14-19,21,33H,4,8-13H2,1-3H3
InChIKeyJTSZCYLYFSIDMD-UHFFFAOYSA-N
MW458.61 g/mol
LogP4.26
Rot. Bonds4

About 3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,9-dimethyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one

3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,9-dimethyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123562864) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,9-dimethyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,9-dimethyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123562864
Molecular FormulaC28H34N4O2
Molecular Weight458.61 g/mol
Exact Mass458.27
IUPAC Name3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,9-dimethyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCC1=CC(C2CCN(CCO)CC2)=CN2C(=O)C=C(c3ccc4c(cnn4C)c3)C(C)CC=C12
InChIInChI=1S/C28H34N4O2/c1-19-4-6-26-20(2)14-24(21-8-10-31(11-9-21)12-13-33)18-32(26)28(34)16-25(19)22-5-7-27-23(15-22)17-29-30(27)3/h5-7,14-19,21,33H,4,8-13H2,1-3H3
InChIKeyJTSZCYLYFSIDMD-UHFFFAOYSA-N
XLogP4.26
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-9-methyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrazino[1,2-a]azocin-6-one
CID 123422123
7-(1-ethylpiperidin-4-yl)-9-methyl-2-(1-methylindazol-5-yl)-4H-pyrido[1,2-a]pyrimidine
CID 175765026
9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123971936
7-[1-(2-hydroxyethyl)piperidin-4-yl]-2-(1-methylindazol-5-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-6-yl)-7-(1-propylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 160909542
8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-3-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123307583
3-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]-9-methyl-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123988071
8-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-3-(1-ethylpiperidin-4-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123964660
1-[[4-methoxy-3-(1-methylindazol-5-yl)phenyl]methyl]piperidine-4-carboxamide
CID 165418044
1-(1-methylindazol-5-yl)pyrrolidin-3-ol
CID 151995234
2-[4-(4-amino-6-methylpyrimidin-2-yl)piperidin-1-yl]ethanol
CID 71113006
[4-[1-(hydroxymethyl)cyclopropanecarbonyl]piperazin-1-yl]-[4-(1-methylindazol-5-yl)phenyl]methanone
CID 155267798
1-[4-(1-methylindazol-5-yl)benzoyl]piperidine-4-carboxamide
CID 121497364

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,9-dimethyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of 3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,9-dimethyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one (CID 123562864) is 3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,9-dimethyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one.
What is the SMILES notation for 3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,9-dimethyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for 3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,9-dimethyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one is CC1=CC(C2CCN(CCO)CC2)=CN2C(=O)C=C(c3ccc4c(cnn4C)c3)C(C)CC=C12.
What is the InChIKey of 3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,9-dimethyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is JTSZCYLYFSIDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c1-19-4-6-26-20(2)14-24(21-8-10-31(11-9-21)12-13-33)18-32(26)28(34)16-25(19)22-5-7-27-23(15-22)17-29-30(27)3/h5-7,14-19,21,33H,4,8-13H2,1-3H3.
What are the key properties of 3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,9-dimethyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,9-dimethyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 458.61 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,9-dimethyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123562864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).