[(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

C28H35N3O3 — CID 166127356

IUPAC[(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
SMILESCC1(C)Cc2cc(-c3ccc(OCC4CC4)nc3)ccc2[C@@H]1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C28H35N3O3/c1-28(2)14-22-13-20(21-6-8-25(29-15-21)33-17-18-3-4-18)5-7-23(22)26(28)30-27(32)34-24-16-31-11-9-19(24)10-12-31/h5-8,13,15,18-19,24,26H,3-4,9-12,14,16-17H2,1-2H3,(H,30,32)/t24-,26+/m1/s1
InChIKeyUCMIQZPUQCFNLT-RSXGOPAZSA-N
MW461.61 g/mol
LogP4.98
Rot. Bonds6

About [(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

[(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 (PubChem CID 166127356) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID166127356
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name[(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
SMILESCC1(C)Cc2cc(-c3ccc(OCC4CC4)nc3)ccc2[C@@H]1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C28H35N3O3/c1-28(2)14-22-13-20(21-6-8-25(29-15-21)33-17-18-3-4-18)5-7-23(22)26(28)30-27(32)34-24-16-31-11-9-19(24)10-12-31/h5-8,13,15,18-19,24,26H,3-4,9-12,14,16-17H2,1-2H3,(H,30,32)/t24-,26+/m1/s1
InChIKeyUCMIQZPUQCFNLT-RSXGOPAZSA-N
XLogP4.98
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(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 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-[(1R)-5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)Cc2cc(-c3ccc(OCC4CC4)nc3)ccc2[C@@H]1NC(=O)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(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?
The InChIKey is UCMIQZPUQCFNLT-RSXGOPAZSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-28(2)14-22-13-20(21-6-8-25(29-15-21)33-17-18-3-4-18)5-7-23(22)26(28)30-27(32)34-24-16-31-11-9-19(24)10-12-31/h5-8,13,15,18-19,24,26H,3-4,9-12,14,16-17H2,1-2H3,(H,30,32)/t24-,26+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 461.61 g/mol, XLogP of 4.98, 6 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-[(1R)-5-[6-(cyclopropylmethoxy)-3-pyridinyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 166127356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).