[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate

C29H38N2O3 — CID 156740083

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate (PubChem CID 156740083) has the molecular formula C29H38N2O3 and a molecular weight of 462.63 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate.

Molecular Properties

• Compound Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• PubChem CID: 156740083
• Molecular Formula: C29H38N2O3
• Molecular Weight: 462.63 g/mol
• Exact Mass: 462.29
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• SMILES: CC(C)Oc1cccc(-c2ccc3c(c2)CCC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)c1
• InChI: InChI=1S/C29H38N2O3/c1-19(2)33-24-7-5-6-21(17-24)22-8-9-25-23(16-22)10-13-29(3,4)27(25)30-28(32)34-26-18-31-14-11-20(26)12-15-31/h5-9,16-17,19-20,26-27H,10-15,18H2,1-4H3,(H,30,32)/t26-,27?/m1/s1
• InChIKey: DEPLXGPFLCPGPS-AVJYQCBHSA-N
• XLogP: 5.97
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.63
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate (CID 156740083) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate.

What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate is CC(C)Oc1cccc(-c2ccc3c(c2)CCC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)c1.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

The InChIKey is DEPLXGPFLCPGPS-AVJYQCBHSA-N. The full InChI is InChI=1S/C29H38N2O3/c1-19(2)33-24-7-5-6-21(17-24)22-8-9-25-23(16-22)10-13-29(3,4)27(25)30-28(32)34-26-18-31-14-11-20(26)12-15-31/h5-9,16-17,19-20,26-27H,10-15,18H2,1-4H3,(H,30,32)/t26-,27?/m1/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate has a molecular weight of 462.63 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate is sourced from PubChem (CID 156740083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).