7-[4-(diethylamino)-2-methylphenyl]-7-[4-[ethyl(oxolan-2-ylmethyl)amino]phenyl]furo[3,4-b]pyridin-5-one

C31H37N3O3 — CID 139802330

About 7-[4-(diethylamino)-2-methylphenyl]-7-[4-[ethyl(oxolan-2-ylmethyl)amino]phenyl]furo[3,4-b]pyridin-5-one

7-[4-(diethylamino)-2-methylphenyl]-7-[4-[ethyl(oxolan-2-ylmethyl)amino]phenyl]furo[3,4-b]pyridin-5-one (PubChem CID 139802330) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is 7-[4-(diethylamino)-2-methylphenyl]-7-[4-[ethyl(oxolan-2-ylmethyl)amino]phenyl]furo[3,4-b]pyridin-5-one.

Molecular Properties

• Compound Name: 7-[4-(diethylamino)-2-methylphenyl]-7-[4-[ethyl(oxolan-2-ylmethyl)amino]phenyl]furo[3,4-b]pyridin-5-one
• PubChem CID: 139802330
• Molecular Formula: C31H37N3O3
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.28
• IUPAC Name: 7-[4-(diethylamino)-2-methylphenyl]-7-[4-[ethyl(oxolan-2-ylmethyl)amino]phenyl]furo[3,4-b]pyridin-5-one
• SMILES: CCN(CC)c1ccc(C2(c3ccc(N(CC)CC4CCCO4)cc3)OC(=O)c3cccnc32)c(C)c1
• InChI: InChI=1S/C31H37N3O3/c1-5-33(6-2)25-16-17-28(22(4)20-25)31(29-27(30(35)37-31)11-8-18-32-29)23-12-14-24(15-13-23)34(7-3)21-26-10-9-19-36-26/h8,11-18,20,26H,5-7,9-10,19,21H2,1-4H3
• InChIKey: NWDSDJMUPTWQHF-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-(diethylamino)-2-methylphenyl]-7-[4-[ethyl(oxolan-2-ylmethyl)amino]phenyl]furo[3,4-b]pyridin-5-one?

The IUPAC name of 7-[4-(diethylamino)-2-methylphenyl]-7-[4-[ethyl(oxolan-2-ylmethyl)amino]phenyl]furo[3,4-b]pyridin-5-one (CID 139802330) is 7-[4-(diethylamino)-2-methylphenyl]-7-[4-[ethyl(oxolan-2-ylmethyl)amino]phenyl]furo[3,4-b]pyridin-5-one.

What is the SMILES notation for 7-[4-(diethylamino)-2-methylphenyl]-7-[4-[ethyl(oxolan-2-ylmethyl)amino]phenyl]furo[3,4-b]pyridin-5-one?

The canonical SMILES for 7-[4-(diethylamino)-2-methylphenyl]-7-[4-[ethyl(oxolan-2-ylmethyl)amino]phenyl]furo[3,4-b]pyridin-5-one is CCN(CC)c1ccc(C2(c3ccc(N(CC)CC4CCCO4)cc3)OC(=O)c3cccnc32)c(C)c1.

What is the InChIKey of 7-[4-(diethylamino)-2-methylphenyl]-7-[4-[ethyl(oxolan-2-ylmethyl)amino]phenyl]furo[3,4-b]pyridin-5-one?

The InChIKey is NWDSDJMUPTWQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-5-33(6-2)25-16-17-28(22(4)20-25)31(29-27(30(35)37-31)11-8-18-32-29)23-12-14-24(15-13-23)34(7-3)21-26-10-9-19-36-26/h8,11-18,20,26H,5-7,9-10,19,21H2,1-4H3.

What are the key properties of 7-[4-(diethylamino)-2-methylphenyl]-7-[4-[ethyl(oxolan-2-ylmethyl)amino]phenyl]furo[3,4-b]pyridin-5-one?

7-[4-(diethylamino)-2-methylphenyl]-7-[4-[ethyl(oxolan-2-ylmethyl)amino]phenyl]furo[3,4-b]pyridin-5-one has a molecular weight of 499.66 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(diethylamino)-2-methylphenyl]-7-[4-[ethyl(oxolan-2-ylmethyl)amino]phenyl]furo[3,4-b]pyridin-5-one is sourced from PubChem (CID 139802330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).