[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate

C31H41N3O4 — CID 156739499

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
SMILESCC1(C)Cc2cc(-c3ccc(OCCN4CCOCC4)cc3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C31H41N3O4/c1-31(2)20-25-19-24(22-3-6-26(7-4-22)37-18-15-33-13-16-36-17-14-33)5-8-27(25)29(31)32-30(35)38-28-21-34-11-9-23(28)10-12-34/h3-8,19,23,28-29H,9-18,20-21H2,1-2H3,(H,32,35)/t28-,29?/m1/s1
InChIKeyVJBBBVPRBJUVOZ-FICMROCWSA-N
MW519.69 g/mol
LogP4.51
Rot. Bonds7

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate (PubChem CID 156739499) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
PubChem CID156739499
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
SMILESCC1(C)Cc2cc(-c3ccc(OCCN4CCOCC4)cc3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C31H41N3O4/c1-31(2)20-25-19-24(22-3-6-26(7-4-22)37-18-15-33-13-16-36-17-14-33)5-8-27(25)29(31)32-30(35)38-28-21-34-11-9-23(28)10-12-34/h3-8,19,23,28-29H,9-18,20-21H2,1-2H3,(H,32,35)/t28-,29?/m1/s1
InChIKeyVJBBBVPRBJUVOZ-FICMROCWSA-N
XLogP4.51
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate with MolForge

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Related Compounds

[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739559
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(4-propylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739488
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(methoxymethoxy)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739807
[(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-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739665
[(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
[(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
[(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-[(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-[(1R)-5-(4-butoxyphenyl)-6-ethoxy-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175822239

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate (CID 156739499) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-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-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate is CC1(C)Cc2cc(-c3ccc(OCCN4CCOCC4)cc3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is VJBBBVPRBJUVOZ-FICMROCWSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-31(2)20-25-19-24(22-3-6-26(7-4-22)37-18-15-33-13-16-36-17-14-33)5-8-27(25)29(31)32-30(35)38-28-21-34-11-9-23(28)10-12-34/h3-8,19,23,28-29H,9-18,20-21H2,1-2H3,(H,32,35)/t28-,29?/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 519.69 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 156739499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).