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

C₂₆H₃₃N₃O₂ — CID 156739992

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate (PubChem CID 156739992) has the molecular formula C₂₆H₃₃N₃O₂ and a molecular weight of 419.57 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• PubChem CID: 156739992
• Molecular Formula: C₂₆H₃₃N₃O₂
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.26
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate
• SMILES: Cc1cc(-c2ccc3c(c2)CCC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)ccn1
• InChI: InChI=1S/C26H33N3O2/c1-17-14-20(7-11-27-17)19-4-5-22-21(15-19)6-10-26(2,3)24(22)28-25(30)31-23-16-29-12-8-18(23)9-13-29/h4-5,7,11,14-15,18,23-24H,6,8-10,12-13,16H2,1-3H3,(H,28,30)/t23-,24?/m1/s1
• InChIKey: UKNRCJDIQRSWKF-MIHMCVIASA-N
• XLogP: 4.89
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	4.89
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-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate (CID 156739992) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-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-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate is Cc1cc(-c2ccc3c(c2)CCC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)ccn1.

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

The InChIKey is UKNRCJDIQRSWKF-MIHMCVIASA-N. The full InChI is InChI=1S/C26H33N3O2/c1-17-14-20(7-11-27-17)19-4-5-22-21(15-19)6-10-26(2,3)24(22)28-25(30)31-23-16-29-12-8-18(23)9-13-29/h4-5,7,11,14-15,18,23-24H,6,8-10,12-13,16H2,1-3H3,(H,28,30)/t23-,24?/m1/s1.

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate has a molecular weight of 419.57 g/mol, XLogP of 4.89, 3 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-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate is sourced from PubChem (CID 156739992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156739992 — identifiers, structure, computed properties (public domain)

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