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

C26H36N2O2 — CID 13189011

IUPAC3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-tert-butyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one
SMILESCC(C)(C)c1ccc2c3c(c(=O)oc2c1)CN(CCN1CC2CCC(CC2)C1)CC3
InChIInChI=1S/C26H36N2O2/c1-26(2,3)20-8-9-22-21-10-11-27(17-23(21)25(29)30-24(22)14-20)12-13-28-15-18-4-5-19(16-28)7-6-18/h8-9,14,18-19H,4-7,10-13,15-17H2,1-3H3
InChIKeyXZWRXLIHYUDWDN-UHFFFAOYSA-N
MW408.59 g/mol
LogP4.57
Rot. Bonds3

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

3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-tert-butyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one (PubChem CID 13189011) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-tert-butyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one.

Molecular Properties

Compound Name3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-tert-butyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one
PubChem CID13189011
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-tert-butyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one
SMILESCC(C)(C)c1ccc2c3c(c(=O)oc2c1)CN(CCN1CC2CCC(CC2)C1)CC3
InChIInChI=1S/C26H36N2O2/c1-26(2,3)20-8-9-22-21-10-11-27(17-23(21)25(29)30-24(22)14-20)12-13-28-15-18-4-5-19(16-28)7-6-18/h8-9,14,18-19H,4-7,10-13,15-17H2,1-3H3
InChIKeyXZWRXLIHYUDWDN-UHFFFAOYSA-N
XLogP4.57
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-tert-butyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one?
The IUPAC name of 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-tert-butyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one (CID 13189011) is 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-tert-butyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one.
What is the SMILES notation for 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-tert-butyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one?
The canonical SMILES for 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-tert-butyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one is CC(C)(C)c1ccc2c3c(c(=O)oc2c1)CN(CCN1CC2CCC(CC2)C1)CC3.
What is the InChIKey of 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-tert-butyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one?
The InChIKey is XZWRXLIHYUDWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-26(2,3)20-8-9-22-21-10-11-27(17-23(21)25(29)30-24(22)14-20)12-13-28-15-18-4-5-19(16-28)7-6-18/h8-9,14,18-19H,4-7,10-13,15-17H2,1-3H3.
What are the key properties of 3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-tert-butyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one?
3-[2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl]-8-tert-butyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one has a molecular weight of 408.59 g/mol, XLogP of 4.57, 3 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-tert-butyl-2,4-dihydro-1H-chromeno[3,4-c]pyridin-5-one is sourced from PubChem (CID 13189011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).