7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzothiazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one

C44H48N8O4S — CID 157275267

IUPAC7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzothiazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(-c2cc(=O)n3cc(C4CCN(C)CC4)cc(C)c3n2)cc1OC.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCCNCC5)ccc4n3)cc2s1
InChIInChI=1S/C23H27N3O3.C21H21N5OS/c1-15-11-18(16-7-9-25(2)10-8-16)14-26-22(27)13-19(24-23(15)26)17-5-6-20(28-3)21(12-17)29-4;1-14-23-17-5-3-15(11-19(17)28-14)18-12-21(27)26-13-16(4-6-20(26)24-18)25-9-2-7-22-8-10-25/h5-6,11-14,16H,7-10H2,1-4H3;3-6,11-13,22H,2,7-10H2,1H3
InChIKeyAZAFXYYNTDFVPV-UHFFFAOYSA-N
MW784.99 g/mol
LogP6.58
Rot. Bonds6

About 7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzothiazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one

7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzothiazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 157275267) has the molecular formula C44H48N8O4S and a molecular weight of 784.99 g/mol. Its IUPAC name is 7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzothiazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzothiazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID157275267
Molecular FormulaC44H48N8O4S
Molecular Weight784.99 g/mol
Exact Mass784.35
IUPAC Name7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzothiazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(-c2cc(=O)n3cc(C4CCN(C)CC4)cc(C)c3n2)cc1OC.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCCNCC5)ccc4n3)cc2s1
InChIInChI=1S/C23H27N3O3.C21H21N5OS/c1-15-11-18(16-7-9-25(2)10-8-16)14-26-22(27)13-19(24-23(15)26)17-5-6-20(28-3)21(12-17)29-4;1-14-23-17-5-3-15(11-19(17)28-14)18-12-21(27)26-13-16(4-6-20(26)24-18)25-9-2-7-22-8-10-25/h5-6,11-14,16H,7-10H2,1-4H3;3-6,11-13,22H,2,7-10H2,1H3
InChIKeyAZAFXYYNTDFVPV-UHFFFAOYSA-N
XLogP6.58
TPSA118.60 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.99
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzothiazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzothiazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzothiazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one (CID 157275267) is 7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzothiazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzothiazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzothiazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one is COc1ccc(-c2cc(=O)n3cc(C4CCN(C)CC4)cc(C)c3n2)cc1OC.Cc1nc2ccc(-c3cc(=O)n4cc(N5CCCNCC5)ccc4n3)cc2s1.
What is the InChIKey of 7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzothiazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is AZAFXYYNTDFVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3.C21H21N5OS/c1-15-11-18(16-7-9-25(2)10-8-16)14-26-22(27)13-19(24-23(15)26)17-5-6-20(28-3)21(12-17)29-4;1-14-23-17-5-3-15(11-19(17)28-14)18-12-21(27)26-13-16(4-6-20(26)24-18)25-9-2-7-22-8-10-25/h5-6,11-14,16H,7-10H2,1-4H3;3-6,11-13,22H,2,7-10H2,1H3.
What are the key properties of 7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzothiazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one?
7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzothiazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 784.99 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,4-diazepan-1-yl)-2-(2-methyl-1,3-benzothiazol-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-9-methyl-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 157275267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).