3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(5-methylthiophen-2-yl)-1-(oxan-4-ylmethyl)pyridin-4-one

C37H37N3O5S — CID 162066075

About 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(5-methylthiophen-2-yl)-1-(oxan-4-ylmethyl)pyridin-4-one

3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(5-methylthiophen-2-yl)-1-(oxan-4-ylmethyl)pyridin-4-one (PubChem CID 162066075) has the molecular formula C37H37N3O5S and a molecular weight of 635.79 g/mol. Its IUPAC name is 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(5-methylthiophen-2-yl)-1-(oxan-4-ylmethyl)pyridin-4-one.

Molecular Properties

• Compound Name: 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(5-methylthiophen-2-yl)-1-(oxan-4-ylmethyl)pyridin-4-one
• PubChem CID: 162066075
• Molecular Formula: C37H37N3O5S
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.25
• IUPAC Name: 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(5-methylthiophen-2-yl)-1-(oxan-4-ylmethyl)pyridin-4-one
• SMILES: COc1ccc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)s5)c4=O)cc3)c2)cc1OC
• InChI: InChI=1S/C37H37N3O5S/c1-23-4-11-35(46-23)31-22-40(20-25-12-14-45-15-13-25)21-30(36(31)42)32(41)16-24-5-7-26(8-6-24)29-17-28(19-39-37(29)38)27-9-10-33(43-2)34(18-27)44-3/h4-11,17-19,21-22,25H,12-16,20H2,1-3H3,(H2,38,39)
• InChIKey: AXGCMTNGUCJUAY-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 105.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(5-methylthiophen-2-yl)-1-(oxan-4-ylmethyl)pyridin-4-one?

The IUPAC name of 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(5-methylthiophen-2-yl)-1-(oxan-4-ylmethyl)pyridin-4-one (CID 162066075) is 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(5-methylthiophen-2-yl)-1-(oxan-4-ylmethyl)pyridin-4-one.

What is the SMILES notation for 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(5-methylthiophen-2-yl)-1-(oxan-4-ylmethyl)pyridin-4-one?

The canonical SMILES for 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(5-methylthiophen-2-yl)-1-(oxan-4-ylmethyl)pyridin-4-one is COc1ccc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)s5)c4=O)cc3)c2)cc1OC.

What is the InChIKey of 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(5-methylthiophen-2-yl)-1-(oxan-4-ylmethyl)pyridin-4-one?

The InChIKey is AXGCMTNGUCJUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3O5S/c1-23-4-11-35(46-23)31-22-40(20-25-12-14-45-15-13-25)21-30(36(31)42)32(41)16-24-5-7-26(8-6-24)29-17-28(19-39-37(29)38)27-9-10-33(43-2)34(18-27)44-3/h4-11,17-19,21-22,25H,12-16,20H2,1-3H3,(H2,38,39).

What are the key properties of 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(5-methylthiophen-2-yl)-1-(oxan-4-ylmethyl)pyridin-4-one?

3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(5-methylthiophen-2-yl)-1-(oxan-4-ylmethyl)pyridin-4-one has a molecular weight of 635.79 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]phenyl]acetyl]-5-(5-methylthiophen-2-yl)-1-(oxan-4-ylmethyl)pyridin-4-one is sourced from PubChem (CID 162066075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).