[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

C27H35N3O4 — CID 175766807

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCOCCOc1ccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)cn1
InChIInChI=1S/C27H35N3O4/c1-27(2)15-21-14-19(20-5-7-24(28-16-20)33-13-12-32-3)4-6-22(21)25(27)29-26(31)34-23-17-30-10-8-18(23)9-11-30/h4-7,14,16,18,23,25H,8-13,15,17H2,1-3H3,(H,29,31)/t23-,25?/m0/s1
InChIKeyLJQNHYZEMGZCSJ-LFQPHHBNSA-N
MW465.59 g/mol
LogP4.22
Rot. Bonds7

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 175766807) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID175766807
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCOCCOc1ccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)cn1
InChIInChI=1S/C27H35N3O4/c1-27(2)15-21-14-19(20-5-7-24(28-16-20)33-13-12-32-3)4-6-22(21)25(27)29-26(31)34-23-17-30-10-8-18(23)9-11-30/h4-7,14,16,18,23,25H,8-13,15,17H2,1-3H3,(H,29,31)/t23-,25?/m0/s1
InChIKeyLJQNHYZEMGZCSJ-LFQPHHBNSA-N
XLogP4.22
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (CID 175766807) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is COCCOc1ccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@H]2CN3CCC2CC3)cn1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is LJQNHYZEMGZCSJ-LFQPHHBNSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-27(2)15-21-14-19(20-5-7-24(28-16-20)33-13-12-32-3)4-6-22(21)25(27)29-26(31)34-23-17-30-10-8-18(23)9-11-30/h4-7,14,16,18,23,25H,8-13,15,17H2,1-3H3,(H,29,31)/t23-,25?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 465.59 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[6-(2-methoxyethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 175766807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).