3-[2-[6-[2-amino-5-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one

C42H46N6O6 — CID 159941776

About 3-[2-[6-[2-amino-5-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one

3-[2-[6-[2-amino-5-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one (PubChem CID 159941776) has the molecular formula C42H46N6O6 and a molecular weight of 730.87 g/mol. Its IUPAC name is 3-[2-[6-[2-amino-5-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-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-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
• PubChem CID: 159941776
• Molecular Formula: C42H46N6O6
• Molecular Weight: 730.87 g/mol
• Exact Mass: 730.35
• IUPAC Name: 3-[2-[6-[2-amino-5-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one
• SMILES: COc1cc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)nn3)c2)ccc1OCCN1CCOCC1
• InChI: InChI=1S/C42H46N6O6/c1-28-3-5-30(6-4-28)35-26-48(25-29-11-16-52-17-12-29)27-36(41(35)50)38(49)23-33-8-9-37(46-45-33)34-21-32(24-44-42(34)43)31-7-10-39(40(22-31)51-2)54-20-15-47-13-18-53-19-14-47/h3-10,21-22,24,26-27,29H,11-20,23,25H2,1-2H3,(H2,43,44)
• InChIKey: OAYXMDQNBRSNHV-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 143.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	730.87
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[2-amino-5-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-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-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one (CID 159941776) is 3-[2-[6-[2-amino-5-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-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-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-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-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one is COc1cc(-c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC5CCOCC5)cc(-c5ccc(C)cc5)c4=O)nn3)c2)ccc1OCCN1CCOCC1.

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

The InChIKey is OAYXMDQNBRSNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N6O6/c1-28-3-5-30(6-4-28)35-26-48(25-29-11-16-52-17-12-29)27-36(41(35)50)38(49)23-33-8-9-37(46-45-33)34-21-32(24-44-42(34)43)31-7-10-39(40(22-31)51-2)54-20-15-47-13-18-53-19-14-47/h3-10,21-22,24,26-27,29H,11-20,23,25H2,1-2H3,(H2,43,44).

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

3-[2-[6-[2-amino-5-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one has a molecular weight of 730.87 g/mol, XLogP of 5.50, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-[2-amino-5-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-3-pyridinyl]pyridazin-3-yl]acetyl]-5-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyridin-4-one is sourced from PubChem (CID 159941776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).