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

C27H31N3O3 — CID 175830389

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(cyanomethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (PubChem CID 175830389) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(cyanomethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(cyanomethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
• PubChem CID: 175830389
• Molecular Formula: C27H31N3O3
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.24
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(cyanomethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
• SMILES: CC1(C)COc2cc(-c3ccc(CC#N)cc3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C27H31N3O3/c1-27(2)17-32-23-15-21(19-5-3-18(4-6-19)9-12-28)7-8-22(23)25(27)29-26(31)33-24-16-30-13-10-20(24)11-14-30/h3-8,15,20,24-25H,9-11,13-14,16-17H2,1-2H3,(H,29,31)/t24-,25?/m0/s1
• InChIKey: MQQNYRBKUWZQQH-SKCDSABHSA-N
• XLogP: 4.70
• TPSA: 74.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	4.70
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-[7-[4-(cyanomethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(cyanomethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (CID 175830389) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(cyanomethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate.

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

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(cyanomethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is CC1(C)COc2cc(-c3ccc(CC#N)cc3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2.

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

The InChIKey is MQQNYRBKUWZQQH-SKCDSABHSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-27(2)17-32-23-15-21(19-5-3-18(4-6-19)9-12-28)7-8-22(23)25(27)29-26(31)33-24-16-30-13-10-20(24)11-14-30/h3-8,15,20,24-25H,9-11,13-14,16-17H2,1-2H3,(H,29,31)/t24-,25?/m0/s1.

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(cyanomethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate has a molecular weight of 445.56 g/mol, XLogP of 4.70, 4 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-[7-[4-(cyanomethyl)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 175830389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).