N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2H-chromene-6-carboxamide;(E)-but-2-enedioic acid

C21H24N2O6 — CID 23394132

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2H-chromene-6-carboxamide;(E)-but-2-enedioic acid
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)C=CCO2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H20N2O2.C4H4O4/c20-17(18-15-11-19-7-5-12(15)6-8-19)14-3-4-16-13(10-14)2-1-9-21-16;5-3(6)1-2-4(7)8/h1-4,10,12,15H,5-9,11H2,(H,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-;/m0./s1
InChIKeyNOZPSDDRDQRTAG-YAKGRJRBSA-N
MW400.43 g/mol
LogP1.63
Rot. Bonds4

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2H-chromene-6-carboxamide;(E)-but-2-enedioic acid

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2H-chromene-6-carboxamide;(E)-but-2-enedioic acid (PubChem CID 23394132) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2H-chromene-6-carboxamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2H-chromene-6-carboxamide;(E)-but-2-enedioic acid
PubChem CID23394132
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2H-chromene-6-carboxamide;(E)-but-2-enedioic acid
SMILESO=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)C=CCO2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H20N2O2.C4H4O4/c20-17(18-15-11-19-7-5-12(15)6-8-19)14-3-4-16-13(10-14)2-1-9-21-16;5-3(6)1-2-4(7)8/h1-4,10,12,15H,5-9,11H2,(H,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-;/m0./s1
InChIKeyNOZPSDDRDQRTAG-YAKGRJRBSA-N
XLogP1.63
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2H-chromene-6-carboxamide
CID 23394133
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid
CID 10046469
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1-benzofuran-6-carboxamide
CID 10356529
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1-benzofuran-6-carboxamide
CID 22481785
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide;(E)-but-2-enoic acid
CID 91116087
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-5-carboxamide;(E)-but-2-enoic acid
CID 91309214
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide
CID 10107236
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide
CID 23529193
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
CID 81472016

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2H-chromene-6-carboxamide;(E)-but-2-enedioic acid?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2H-chromene-6-carboxamide;(E)-but-2-enedioic acid (CID 23394132) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2H-chromene-6-carboxamide;(E)-but-2-enedioic acid.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2H-chromene-6-carboxamide;(E)-but-2-enedioic acid?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2H-chromene-6-carboxamide;(E)-but-2-enedioic acid is O=C(N[C@H]1CN2CCC1CC2)c1ccc2c(c1)C=CCO2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2H-chromene-6-carboxamide;(E)-but-2-enedioic acid?
The InChIKey is NOZPSDDRDQRTAG-YAKGRJRBSA-N. The full InChI is InChI=1S/C17H20N2O2.C4H4O4/c20-17(18-15-11-19-7-5-12(15)6-8-19)14-3-4-16-13(10-14)2-1-9-21-16;5-3(6)1-2-4(7)8/h1-4,10,12,15H,5-9,11H2,(H,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-;/m0./s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2H-chromene-6-carboxamide;(E)-but-2-enedioic acid?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2H-chromene-6-carboxamide;(E)-but-2-enedioic acid has a molecular weight of 400.43 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2H-chromene-6-carboxamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 23394132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).