N-[5-([1,3]dioxolo[4,5-g]quinolin-8-yloxy)-2-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide

C32H27N5O6 — CID 139336930

About N-[5-([1,3]dioxolo[4,5-g]quinolin-8-yloxy)-2-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide

N-[5-([1,3]dioxolo[4,5-g]quinolin-8-yloxy)-2-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide (PubChem CID 139336930) has the molecular formula C32H27N5O6 and a molecular weight of 577.60 g/mol. Its IUPAC name is N-[5-([1,3]dioxolo[4,5-g]quinolin-8-yloxy)-2-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-([1,3]dioxolo[4,5-g]quinolin-8-yloxy)-2-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide
• PubChem CID: 139336930
• Molecular Formula: C32H27N5O6
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.20
• IUPAC Name: N-[5-([1,3]dioxolo[4,5-g]quinolin-8-yloxy)-2-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide
• SMILES: Cc1ccc(-c2cn(C3CCOCC3)nc(C(=O)Nc3ccc(Oc4ccnc5cc6c(cc45)OCO6)cn3)c2=O)cc1
• InChI: InChI=1S/C32H27N5O6/c1-19-2-4-20(5-3-19)24-17-37(21-9-12-40-13-10-21)36-30(31(24)38)32(39)35-29-7-6-22(16-34-29)43-26-8-11-33-25-15-28-27(14-23(25)26)41-18-42-28/h2-8,11,14-17,21H,9-10,12-13,18H2,1H3,(H,34,35,39)
• InChIKey: FIIIAGKKOLCCLY-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-([1,3]dioxolo[4,5-g]quinolin-8-yloxy)-2-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide?

The IUPAC name of N-[5-([1,3]dioxolo[4,5-g]quinolin-8-yloxy)-2-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide (CID 139336930) is N-[5-([1,3]dioxolo[4,5-g]quinolin-8-yloxy)-2-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[5-([1,3]dioxolo[4,5-g]quinolin-8-yloxy)-2-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[5-([1,3]dioxolo[4,5-g]quinolin-8-yloxy)-2-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide is Cc1ccc(-c2cn(C3CCOCC3)nc(C(=O)Nc3ccc(Oc4ccnc5cc6c(cc45)OCO6)cn3)c2=O)cc1.

What is the InChIKey of N-[5-([1,3]dioxolo[4,5-g]quinolin-8-yloxy)-2-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide?

The InChIKey is FIIIAGKKOLCCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O6/c1-19-2-4-20(5-3-19)24-17-37(21-9-12-40-13-10-21)36-30(31(24)38)32(39)35-29-7-6-22(16-34-29)43-26-8-11-33-25-15-28-27(14-23(25)26)41-18-42-28/h2-8,11,14-17,21H,9-10,12-13,18H2,1H3,(H,34,35,39).

What are the key properties of N-[5-([1,3]dioxolo[4,5-g]quinolin-8-yloxy)-2-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide?

N-[5-([1,3]dioxolo[4,5-g]quinolin-8-yloxy)-2-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide has a molecular weight of 577.60 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-([1,3]dioxolo[4,5-g]quinolin-8-yloxy)-2-pyridinyl]-5-(4-methylphenyl)-1-(oxan-4-yl)-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 139336930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).