N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1H-indene-5-carboxamide;(E)-but-2-enedioic acid

C21H26N2O5 — CID 23529184

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1H-indene-5-carboxamide;(E)-but-2-enedioic acid
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)CCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H22N2O.C4H4O4/c20-17(15-5-4-12-2-1-3-14(12)10-15)18-16-11-19-8-6-13(16)7-9-19;5-3(6)1-2-4(7)8/h4-5,10,13,16H,1-3,6-9,11H2,(H,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m0./s1
InChIKeyGJWWNCIDCIVTDG-SBWPJONASA-N
MW386.45 g/mol
LogP1.71
Rot. Bonds4

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1H-indene-5-carboxamide;(E)-but-2-enedioic acid

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1H-indene-5-carboxamide;(E)-but-2-enedioic acid (PubChem CID 23529184) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1H-indene-5-carboxamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1H-indene-5-carboxamide;(E)-but-2-enedioic acid
PubChem CID23529184
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1H-indene-5-carboxamide;(E)-but-2-enedioic acid
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)CCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H22N2O.C4H4O4/c20-17(15-5-4-12-2-1-3-14(12)10-15)18-16-11-19-8-6-13(16)7-9-19;5-3(6)1-2-4(7)8/h4-5,10,13,16H,1-3,6-9,11H2,(H,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m0./s1
InChIKeyGJWWNCIDCIVTDG-SBWPJONASA-N
XLogP1.71
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dimethylbenzamide;hydrochloride
CID 45264929
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-ethyl-2-methylbenzamide;hydrochloride
CID 45264945
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)-2-methylbenzamide;(E)-but-2-enedioic acid
CID 44284936
(E)-but-2-enedioic acid;[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(4-phenylphenyl)methanone
CID 76313705
(E)-but-2-enedioic acid;[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-naphthalen-2-ylmethanone
CID 76331832
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-propan-2-ylbenzamide
CID 11149969
rel-(4aS,8aR)-1-(3-aminopropyl)-6-(2,3-dihydro-1H-inden-5-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one hydrochloride
CID 56897376
(RS)-N-(1-azabicyclo[2.2.2]oct-3-yl)-2,3-dimethylbenzamide
CID 15656840
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethyl-2-methylbenzamide
CID 15656842
(RS)-N-(1-azabicyclo[2.2.2]oct-3-yl)-2-ethyl-3-methylbenzamide
CID 15656866
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-butylbenzamide
CID 15656867
(RS)-N-(1-azabicyclo[2.2.2]oct-3-yl)-5,6,7,8-tetrahydro-9H-benzocycloheptene-1-carboxamide
CID 19769685

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1H-indene-5-carboxamide;(E)-but-2-enedioic acid?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1H-indene-5-carboxamide;(E)-but-2-enedioic acid (CID 23529184) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1H-indene-5-carboxamide;(E)-but-2-enedioic acid.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1H-indene-5-carboxamide;(E)-but-2-enedioic acid?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1H-indene-5-carboxamide;(E)-but-2-enedioic acid is O=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)CCC2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1H-indene-5-carboxamide;(E)-but-2-enedioic acid?
The InChIKey is GJWWNCIDCIVTDG-SBWPJONASA-N. The full InChI is InChI=1S/C17H22N2O.C4H4O4/c20-17(15-5-4-12-2-1-3-14(12)10-15)18-16-11-19-8-6-13(16)7-9-19;5-3(6)1-2-4(7)8/h4-5,10,13,16H,1-3,6-9,11H2,(H,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m0./s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1H-indene-5-carboxamide;(E)-but-2-enedioic acid?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1H-indene-5-carboxamide;(E)-but-2-enedioic acid has a molecular weight of 386.45 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2,3-dihydro-1H-indene-5-carboxamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 23529184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).