N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide;(E)-but-2-enedioic acid

C20H25N3O6 — CID 22313378

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide;(E)-but-2-enedioic acid
SMILESO=C(NC1CN2CCC1CC2)c1cc2c(cn1)OCCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H21N3O2.C4H4O4/c20-16(18-14-10-19-5-3-11(14)4-6-19)13-8-12-2-1-7-21-15(12)9-17-13;5-3(6)1-2-4(7)8/h8-9,11,14H,1-7,10H2,(H,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRGLAHUXWEDDOBE-WLHGVMLRSA-N
MW403.44 g/mol
LogP0.94
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide;(E)-but-2-enedioic acid

N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide;(E)-but-2-enedioic acid (PubChem CID 22313378) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide;(E)-but-2-enedioic acid
PubChem CID22313378
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide;(E)-but-2-enedioic acid
SMILESO=C(NC1CN2CCC1CC2)c1cc2c(cn1)OCCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H21N3O2.C4H4O4/c20-16(18-14-10-19-5-3-11(14)4-6-19)13-8-12-2-1-7-21-15(12)9-17-13;5-3(6)1-2-4(7)8/h8-9,11,14H,1-7,10H2,(H,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRGLAHUXWEDDOBE-WLHGVMLRSA-N
XLogP0.94
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide;(E)-but-2-enedioic acid with MolForge

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-2,3-dihydrofuro[2,3-c]pyridine-5-carboxamide
CID 22047049
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]furo[2,3-c]pyridine-5-(11C)carboxamide
CID 10084487
N-(1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-c]pyridine-5-carboxamide
CID 22047030
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-formylfuro[2,3-c]pyridine-5-carboxamide
CID 22047077
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethenylfuro[2,3-c]pyridine-5-carboxamide
CID 22047414
N-(1-azabicyclo[2.2.2]octan-3-yl)-7-chloro-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 14699984
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2H-chromene-6-carboxamide;(E)-but-2-enedioic acid
CID 23394132
N-[(1-benzylpyrrolidin-2-yl)methyl]-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide
CID 139001498
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]thieno[3,4-c]pyridine-6-carboxamide;methanesulfonic acid
CID 87925336
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyanoisoquinoline-3-carboxamide
CID 22243256
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-(2-oxopyrrolidin-1-yl)thieno[3,2-c]pyridine-6-carboxamide
CID 10292587
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-[formyl(methyl)amino]thieno[2,3-c]pyridine-5-carboxamide
CID 87925247

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide;(E)-but-2-enedioic acid?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide;(E)-but-2-enedioic acid (CID 22313378) is N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide;(E)-but-2-enedioic acid.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide;(E)-but-2-enedioic acid?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide;(E)-but-2-enedioic acid is O=C(NC1CN2CCC1CC2)c1cc2c(cn1)OCCC2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide;(E)-but-2-enedioic acid?
The InChIKey is RGLAHUXWEDDOBE-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H21N3O2.C4H4O4/c20-16(18-14-10-19-5-3-11(14)4-6-19)13-8-12-2-1-7-21-15(12)9-17-13;5-3(6)1-2-4(7)8/h8-9,11,14H,1-7,10H2,(H,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide;(E)-but-2-enedioic acid?
N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide;(E)-but-2-enedioic acid has a molecular weight of 403.44 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydro-2H-pyrano[2,3-c]pyridine-6-carboxamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 22313378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).