1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,6-naphthyridin-2-one

C29H36N4O2 — CID 22124548

About 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,6-naphthyridin-2-one

1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,6-naphthyridin-2-one (PubChem CID 22124548) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,6-naphthyridin-2-one.

Molecular Properties

• Compound Name: 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,6-naphthyridin-2-one
• PubChem CID: 22124548
• Molecular Formula: C29H36N4O2
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.28
• IUPAC Name: 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,6-naphthyridin-2-one
• SMILES: O=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)cc2n1C1CC2CCC1C2
• InChI: InChI=1S/C29H36N4O2/c34-15-1-2-20-11-13-32(14-12-20)25-8-6-24(7-9-25)31-28-18-27-23(19-30-28)5-10-29(35)33(27)26-17-21-3-4-22(26)16-21/h5-10,18-22,26,34H,1-4,11-17H2,(H,30,31)
• InChIKey: VFNAXCNUKQEKEC-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,6-naphthyridin-2-one?

The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,6-naphthyridin-2-one (CID 22124548) is 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,6-naphthyridin-2-one.

What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,6-naphthyridin-2-one?

The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,6-naphthyridin-2-one is O=c1ccc2cnc(Nc3ccc(N4CCC(CCCO)CC4)cc3)cc2n1C1CC2CCC1C2.

What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,6-naphthyridin-2-one?

The InChIKey is VFNAXCNUKQEKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c34-15-1-2-20-11-13-32(14-12-20)25-8-6-24(7-9-25)31-28-18-27-23(19-30-28)5-10-29(35)33(27)26-17-21-3-4-22(26)16-21/h5-10,18-22,26,34H,1-4,11-17H2,(H,30,31).

What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,6-naphthyridin-2-one?

1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,6-naphthyridin-2-one has a molecular weight of 472.63 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-bicyclo[2.2.1]heptanyl)-7-[4-[4-(3-hydroxypropyl)piperidin-1-yl]anilino]-1,6-naphthyridin-2-one is sourced from PubChem (CID 22124548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).