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

C27H29N3O2S — CID 123988071

IUPAC3-[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
SMILESCc1nc2ccc(C3=CC(=O)N4C=C(C5=CCN(CCO)CC5)C=CC4=CCC3C)cc2s1
InChIInChI=1S/C27H29N3O2S/c1-18-3-6-23-7-4-22(20-9-11-29(12-10-20)13-14-31)17-30(23)27(32)16-24(18)21-5-8-25-26(15-21)33-19(2)28-25/h4-9,15-18,31H,3,10-14H2,1-2H3
InChIKeyOJWAUVQXKFPMNI-UHFFFAOYSA-N
MW459.62 g/mol
LogP4.82
Rot. Bonds4

About 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

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 (PubChem CID 123988071) has the molecular formula C27H29N3O2S and a molecular weight of 459.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID123988071
Molecular FormulaC27H29N3O2S
Molecular Weight459.62 g/mol
Exact Mass459.20
IUPAC Name3-[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
SMILESCc1nc2ccc(C3=CC(=O)N4C=C(C5=CCN(CCO)CC5)C=CC4=CCC3C)cc2s1
InChIInChI=1S/C27H29N3O2S/c1-18-3-6-23-7-4-22(20-9-11-29(12-10-20)13-14-31)17-30(23)27(32)16-24(18)21-5-8-25-26(15-21)33-19(2)28-25/h4-9,15-18,31H,3,10-14H2,1-2H3
InChIKeyOJWAUVQXKFPMNI-UHFFFAOYSA-N
XLogP4.82
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.62
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
9-methyl-3-(5-methylazonan-1-yl)-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123526991
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
8-(3,4-dimethoxyphenyl)-3-[4-(dimethylamino)cyclohexen-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123342566
8-(3,4-dimethoxyphenyl)-9-methyl-3-(1,2,3,6-tetrahydropyridin-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123498856
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
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
2-[4-[4-cyclobutylidene-2-(3,4-dimethoxyphenyl)pyrido[1,2-a]pyrimidin-7-yl]-3,6-dihydro-2H-pyridin-1-yl]ethanol
CID 142511051
8-(4-ethoxy-3-fluorophenyl)-9-methyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123830016
3-(2-ethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-(3-fluoro-4-methoxyphenyl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123426058
8-(3,4-dimethoxyphenyl)-9-methyl-3-(pyrrolidin-3-ylmethoxy)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123738461
3-[4-(diethylamino)piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123446416

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2ccc(C3=CC(=O)N4C=C(C5=CCN(CCO)CC5)C=CC4=CCC3C)cc2s1.
What is the InChIKey of 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?
The InChIKey is OJWAUVQXKFPMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S/c1-18-3-6-23-7-4-22(20-9-11-29(12-10-20)13-14-31)17-30(23)27(32)16-24(18)21-5-8-25-26(15-21)33-19(2)28-25/h4-9,15-18,31H,3,10-14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 459.62 g/mol, XLogP of 4.82, 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)-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 is sourced from PubChem (CID 123988071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).