[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,4-dihydrochromen-4-yl]carbamate

C30H40N2O4 — CID 175830411

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,4-dihydrochromen-4-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,4-dihydrochromen-4-yl]carbamate (PubChem CID 175830411) has the molecular formula C30H40N2O4 and a molecular weight of 492.66 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,4-dihydrochromen-4-yl]carbamate
• PubChem CID: 175830411
• Molecular Formula: C30H40N2O4
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.30
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,4-dihydrochromen-4-yl]carbamate
• SMILES: CC(C)(C)OCc1ccc(-c2ccc3c(c2)OCC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)cc1
• InChI: InChI=1S/C30H40N2O4/c1-29(2,3)35-18-20-6-8-21(9-7-20)23-10-11-24-25(16-23)34-19-30(4,5)27(24)31-28(33)36-26-17-32-14-12-22(26)13-15-32/h6-11,16,22,26-27H,12-15,17-19H2,1-5H3,(H,31,33)/t26-,27?/m0/s1
• InChIKey: JBMYTOXFCPMWKL-QBHOUYDASA-N
• XLogP: 5.95
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.66
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,4-dihydrochromen-4-yl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,4-dihydrochromen-4-yl]carbamate (CID 175830411) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,4-dihydrochromen-4-yl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,4-dihydrochromen-4-yl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,4-dihydrochromen-4-yl]carbamate is CC(C)(C)OCc1ccc(-c2ccc3c(c2)OCC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)cc1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,4-dihydrochromen-4-yl]carbamate?

The InChIKey is JBMYTOXFCPMWKL-QBHOUYDASA-N. The full InChI is InChI=1S/C30H40N2O4/c1-29(2,3)35-18-20-6-8-21(9-7-20)23-10-11-24-25(16-23)34-19-30(4,5)27(24)31-28(33)36-26-17-32-14-12-22(26)13-15-32/h6-11,16,22,26-27H,12-15,17-19H2,1-5H3,(H,31,33)/t26-,27?/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,4-dihydrochromen-4-yl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,4-dihydrochromen-4-yl]carbamate has a molecular weight of 492.66 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3,3-dimethyl-7-[4-[(2-methylpropan-2-yl)oxymethyl]phenyl]-2,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 175830411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).