3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one

C37H37N5O5 — CID 157301275

About 3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one

3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one (PubChem CID 157301275) has the molecular formula C37H37N5O5 and a molecular weight of 631.73 g/mol. Its IUPAC name is 3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one.

Molecular Properties

• Compound Name: 3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
• PubChem CID: 157301275
• Molecular Formula: C37H37N5O5
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.28
• IUPAC Name: 3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
• SMILES: COc1ccc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)nn3)c2)cc1OC
• InChI: InChI=1S/C37H37N5O5/c1-23-4-6-25(7-5-23)30-21-42(20-24-12-14-47-15-13-24)22-31(36(30)44)33(43)18-28-9-10-32(41-40-28)29-16-27(19-39-37(29)38)26-8-11-34(45-2)35(17-26)46-3/h4-11,16-17,19,21-22,24H,12-15,18,20H2,1-3H3,(H2,38,39)
• InChIKey: MYQLEVFEZCMBCC-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 131.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?

The IUPAC name of 3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one (CID 157301275) is 3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one.

What is the SMILES notation for 3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?

The canonical SMILES for 3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one is COc1ccc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)nn3)c2)cc1OC.

What is the InChIKey of 3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?

The InChIKey is MYQLEVFEZCMBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O5/c1-23-4-6-25(7-5-23)30-21-42(20-24-12-14-47-15-13-24)22-31(36(30)44)33(43)18-28-9-10-32(41-40-28)29-16-27(19-39-37(29)38)26-8-11-34(45-2)35(17-26)46-3/h4-11,16-17,19,21-22,24H,12-15,18,20H2,1-3H3,(H2,38,39).

What are the key properties of 3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one?

3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one has a molecular weight of 631.73 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-[2-amino-5-(3,4-dimethoxyphenyl)-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one is sourced from PubChem (CID 157301275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).