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[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate

C26H30Cl2N2O2 — CID 156739905

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
SMILESCC1(C)CCc2cc(-c3cc(Cl)cc(Cl)c3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C26H30Cl2N2O2/c1-26(2)8-5-18-11-17(19-12-20(27)14-21(28)13-19)3-4-22(18)24(26)29-25(31)32-23-15-30-9-6-16(23)7-10-30/h3-4,11-14,16,23-24H,5-10,15H2,1-2H3,(H,29,31)/t23-,24?/m1/s1
InChIKeyDFVFTPRNGMTHBL-MIHMCVIASA-N
MW473.44 g/mol
LogP6.49
Rot. Bonds3

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate (PubChem CID 156739905) has the molecular formula C26H30Cl2N2O2 and a molecular weight of 473.44 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
PubChem CID156739905
Molecular FormulaC26H30Cl2N2O2
Molecular Weight473.44 g/mol
Exact Mass472.17
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
SMILESCC1(C)CCc2cc(-c3cc(Cl)cc(Cl)c3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C26H30Cl2N2O2/c1-26(2)8-5-18-11-17(19-12-20(27)14-21(28)13-19)3-4-22(18)24(26)29-25(31)32-23-15-30-9-6-16(23)7-10-30/h3-4,11-14,16,23-24H,5-10,15H2,1-2H3,(H,29,31)/t23-,24?/m1/s1
InChIKeyDFVFTPRNGMTHBL-MIHMCVIASA-N
XLogP6.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.44
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate (CID 156739905) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate is CC1(C)CCc2cc(-c3cc(Cl)cc(Cl)c3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?
The InChIKey is DFVFTPRNGMTHBL-MIHMCVIASA-N. The full InChI is InChI=1S/C26H30Cl2N2O2/c1-26(2)8-5-18-11-17(19-12-20(27)14-21(28)13-19)3-4-22(18)24(26)29-25(31)32-23-15-30-9-6-16(23)7-10-30/h3-4,11-14,16,23-24H,5-10,15H2,1-2H3,(H,29,31)/t23-,24?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate has a molecular weight of 473.44 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate is sourced from PubChem (CID 156739905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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