[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chlorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate

C26H31ClN2O4 — CID 175830621

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chlorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chlorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (PubChem CID 175830621) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chlorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chlorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
• PubChem CID: 175830621
• Molecular Formula: C26H31ClN2O4
• Molecular Weight: 471.00 g/mol
• Exact Mass: 470.20
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chlorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
• SMILES: COc1cc2c(cc1-c1cccc(Cl)c1)OCC(C)(C)C2NC(=O)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C26H31ClN2O4/c1-26(2)15-32-22-12-19(17-5-4-6-18(27)11-17)21(31-3)13-20(22)24(26)28-25(30)33-23-14-29-9-7-16(23)8-10-29/h4-6,11-13,16,23-24H,7-10,14-15H2,1-3H3,(H,28,30)/t23-,24?/m0/s1
• InChIKey: BVSOMBWWXOXUMI-UXMRNZNESA-N
• XLogP: 5.30
• TPSA: 60.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.00
LogP ≤ 5	5.30
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-(3-chlorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chlorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate (CID 175830621) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chlorophenyl)-6-methoxy-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-(3-chlorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chlorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is COc1cc2c(cc1-c1cccc(Cl)c1)OCC(C)(C)C2NC(=O)O[C@H]1CN2CCC1CC2.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chlorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?

The InChIKey is BVSOMBWWXOXUMI-UXMRNZNESA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-26(2)15-32-22-12-19(17-5-4-6-18(27)11-17)21(31-3)13-20(22)24(26)28-25(30)33-23-14-29-9-7-16(23)8-10-29/h4-6,11-13,16,23-24H,7-10,14-15H2,1-3H3,(H,28,30)/t23-,24?/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chlorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-chlorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate has a molecular weight of 471.00 g/mol, XLogP of 5.30, 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-(3-chlorophenyl)-6-methoxy-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate is sourced from PubChem (CID 175830621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).