3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-propan-2-yl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride

C25H36Cl2N2O2 — CID 13189024

About 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-propan-2-yl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride

3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-propan-2-yl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride (PubChem CID 13189024) has the molecular formula C25H36Cl2N2O2 and a molecular weight of 467.48 g/mol. Its IUPAC name is 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-propan-2-yl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride.

Molecular Properties

• Compound Name: 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-propan-2-yl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride
• PubChem CID: 13189024
• Molecular Formula: C25H36Cl2N2O2
• Molecular Weight: 467.48 g/mol
• Exact Mass: 466.22
• IUPAC Name: 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-propan-2-yl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride
• SMILES: CC(C)c1ccc2c3c(c(=O)oc2c1)CN(CCN1CC2CCC(CC2)C1)CC3.Cl.Cl
• InChI: InChI=1S/C25H34N2O2.2ClH/c1-17(2)20-7-8-22-21-9-10-26(16-23(21)25(28)29-24(22)13-20)11-12-27-14-18-3-4-19(15-27)6-5-18;;/h7-8,13,17-19H,3-6,9-12,14-16H2,1-2H3;2*1H
• InChIKey: OSPGOPVFKCSDBB-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 36.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.48
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-propan-2-yl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride?

The IUPAC name of 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-propan-2-yl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride (CID 13189024) is 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-propan-2-yl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride.

What is the SMILES notation for 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-propan-2-yl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride?

The canonical SMILES for 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-propan-2-yl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride is CC(C)c1ccc2c3c(c(=O)oc2c1)CN(CCN1CC2CCC(CC2)C1)CC3.Cl.Cl.

What is the InChIKey of 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-propan-2-yl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride?

The InChIKey is OSPGOPVFKCSDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2.2ClH/c1-17(2)20-7-8-22-21-9-10-26(16-23(21)25(28)29-24(22)13-20)11-12-27-14-18-3-4-19(15-27)6-5-18;;/h7-8,13,17-19H,3-6,9-12,14-16H2,1-2H3;2*1H.

What are the key properties of 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-propan-2-yl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride?

3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-propan-2-yl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride has a molecular weight of 467.48 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-propan-2-yl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one;dihydrochloride is sourced from PubChem (CID 13189024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).