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9-methyl-3-(5-methylazonan-1-yl)-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one

C29H35N3OS — CID 123526991

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC9-methyl-3-(5-methylazonan-1-yl)-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCc1nc2ccc(C3=CC(=O)N4C=C(N5CCCCC(C)CCC5)C=CC4=CCC3C)cc2s1
InChIInChI=1S/C29H35N3OS/c1-20-7-4-5-15-31(16-6-8-20)25-13-12-24-11-9-21(2)26(18-29(33)32(24)19-25)23-10-14-27-28(17-23)34-22(3)30-27/h10-14,17-21H,4-9,15-16H2,1-3H3
InChIKeyNELIVQFCYHIODK-UHFFFAOYSA-N
MW473.69 g/mol
LogP7.05
Rot. Bonds2

About 9-methyl-3-(5-methylazonan-1-yl)-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one

9-methyl-3-(5-methylazonan-1-yl)-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123526991) has the molecular formula C29H35N3OS and a molecular weight of 473.69 g/mol. Its IUPAC name is 9-methyl-3-(5-methylazonan-1-yl)-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name9-methyl-3-(5-methylazonan-1-yl)-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123526991
Molecular FormulaC29H35N3OS
Molecular Weight473.69 g/mol
Exact Mass473.25
IUPAC Name9-methyl-3-(5-methylazonan-1-yl)-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCc1nc2ccc(C3=CC(=O)N4C=C(N5CCCCC(C)CCC5)C=CC4=CCC3C)cc2s1
InChIInChI=1S/C29H35N3OS/c1-20-7-4-5-15-31(16-6-8-20)25-13-12-24-11-9-21(2)26(18-29(33)32(24)19-25)23-10-14-27-28(17-23)34-22(3)30-27/h10-14,17-21H,4-9,15-16H2,1-3H3
InChIKeyNELIVQFCYHIODK-UHFFFAOYSA-N
XLogP7.05
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.69
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-(5-methylazonan-1-yl)-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of 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) is 9-methyl-3-(5-methylazonan-1-yl)-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one.
What is the SMILES notation for 9-methyl-3-(5-methylazonan-1-yl)-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for 9-methyl-3-(5-methylazonan-1-yl)-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one is Cc1nc2ccc(C3=CC(=O)N4C=C(N5CCCCC(C)CCC5)C=CC4=CCC3C)cc2s1.
What is the InChIKey of 9-methyl-3-(5-methylazonan-1-yl)-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is NELIVQFCYHIODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3OS/c1-20-7-4-5-15-31(16-6-8-20)25-13-12-24-11-9-21(2)26(18-29(33)32(24)19-25)23-10-14-27-28(17-23)34-22(3)30-27/h10-14,17-21H,4-9,15-16H2,1-3H3.
What are the key properties of 9-methyl-3-(5-methylazonan-1-yl)-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one?
9-methyl-3-(5-methylazonan-1-yl)-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 473.69 g/mol, XLogP of 7.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-(5-methylazonan-1-yl)-8-(2-methyl-1,3-benzothiazol-6-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123526991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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