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

C27H35N3O3 — CID 156739626

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-dihydroinden-1-yl]carbamate
SMILESCC(C)Oc1ccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)cn1
InChIInChI=1S/C27H35N3O3/c1-17(2)32-24-8-6-20(15-28-24)19-5-7-22-21(13-19)14-27(3,4)25(22)29-26(31)33-23-16-30-11-9-18(23)10-12-30/h5-8,13,15,17-18,23,25H,9-12,14,16H2,1-4H3,(H,29,31)/t23-,25?/m1/s1
InChIKeyUTKACZGGUIBKTP-XQZUBTRRSA-N
MW449.60 g/mol
LogP4.98
Rot. Bonds5

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-dihydroinden-1-yl]carbamate (PubChem CID 156739626) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-dihydroinden-1-yl]carbamate
PubChem CID156739626
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-dihydroinden-1-yl]carbamate
SMILESCC(C)Oc1ccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)cn1
InChIInChI=1S/C27H35N3O3/c1-17(2)32-24-8-6-20(15-28-24)19-5-7-22-21(13-19)14-27(3,4)25(22)29-26(31)33-23-16-30-11-9-18(23)10-12-30/h5-8,13,15,17-18,23,25H,9-12,14,16H2,1-4H3,(H,29,31)/t23-,25?/m1/s1
InChIKeyUTKACZGGUIBKTP-XQZUBTRRSA-N
XLogP4.98
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 166127356
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766908
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,5-dimethyl-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739727
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 175766935
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739548
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739559
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766775
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766906
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766743
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(4-propylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739488
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
CID 175766609

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-dihydroinden-1-yl]carbamate (CID 156739626) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-dihydroinden-1-yl]carbamate is CC(C)Oc1ccc(-c2ccc3c(c2)CC(C)(C)C3NC(=O)O[C@@H]2CN3CCC2CC3)cn1.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is UTKACZGGUIBKTP-XQZUBTRRSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-17(2)32-24-8-6-20(15-28-24)19-5-7-22-21(13-19)14-27(3,4)25(22)29-26(31)33-23-16-30-11-9-18(23)10-12-30/h5-8,13,15,17-18,23,25H,9-12,14,16H2,1-4H3,(H,29,31)/t23-,25?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-dihydroinden-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 449.60 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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-5-(6-propan-2-yloxy-3-pyridinyl)-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 156739626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).