(E)-but-2-enedioic acid;N-[5-(1H-indol-4-yl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine

C26H28N4O4 — CID 68804170

IUPAC(E)-but-2-enedioic acid;N-[5-(1H-indol-4-yl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine
SMILESO=C(O)/C=C/C(=O)O.c1cc(-c2cncc(NC3C4CC5CC3CN(C5)C4)c2)c2cc[nH]c2c1
InChIInChI=1S/C22H24N4.C4H4O4/c1-2-19(20-4-5-24-21(20)3-1)15-8-18(10-23-9-15)25-22-16-6-14-7-17(22)13-26(11-14)12-16;5-3(6)1-2-4(7)8/h1-5,8-10,14,16-17,22,24-25H,6-7,11-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHUNRQBAJNJNWGN-WLHGVMLRSA-N
MW460.53 g/mol
LogP3.69
Rot. Bonds5

About (E)-but-2-enedioic acid;N-[5-(1H-indol-4-yl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine

(E)-but-2-enedioic acid;N-[5-(1H-indol-4-yl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine (PubChem CID 68804170) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[5-(1H-indol-4-yl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[5-(1H-indol-4-yl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine
PubChem CID68804170
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name(E)-but-2-enedioic acid;N-[5-(1H-indol-4-yl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine
SMILESO=C(O)/C=C/C(=O)O.c1cc(-c2cncc(NC3C4CC5CC3CN(C5)C4)c2)c2cc[nH]c2c1
InChIInChI=1S/C22H24N4.C4H4O4/c1-2-19(20-4-5-24-21(20)3-1)15-8-18(10-23-9-15)25-22-16-6-14-7-17(22)13-26(11-14)12-16;5-3(6)1-2-4(7)8/h1-5,8-10,14,16-17,22,24-25H,6-7,11-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHUNRQBAJNJNWGN-WLHGVMLRSA-N
XLogP3.69
TPSA118.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[5-(1H-indol-4-yl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine
CID 24987871
but-2-enedioic acid;N-[5-(3-methylphenyl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine
CID 68804193
ethyl 5-(1H-indol-4-yl)pyridine-3-carboxylate
CID 10491979
4-[5-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-3-pyridinyl]-1H-indole
CID 42610313
(4S,5R)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-1-azabicyclo[3.3.1]nonan-4-amine
CID 67362002
(2R,3S)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
CID 67492083
N-[(3R,5R)-1-azatricyclo[3.3.1.13,7]decan-4-yl]-1H-indole-5-carboxamide;hydrochloride
CID 141172253
4-[6-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-pyridinyl]-1H-indole;2,2,2-trifluoroacetic acid
CID 67162337
N-[3-(1H-indol-4-yl)-5-(pyridine-4-carbonyl)phenyl]acetamide
CID 15603079
N-[3-(1H-indol-4-yl)phenyl]morpholine-4-carboxamide
CID 135372064
1-azatricyclo[3.3.1.13,7]decan-4-yl 5-pyridin-4-ylpyridine-3-carboxylate
CID 67181346
N-[3-bromo-5-(1H-indol-4-yl)phenyl]acetamide
CID 69193862

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;N-[5-(1H-indol-4-yl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-[5-(1H-indol-4-yl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine (CID 68804170) is (E)-but-2-enedioic acid;N-[5-(1H-indol-4-yl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[5-(1H-indol-4-yl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-[5-(1H-indol-4-yl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine is O=C(O)/C=C/C(=O)O.c1cc(-c2cncc(NC3C4CC5CC3CN(C5)C4)c2)c2cc[nH]c2c1.
What is the InChIKey of (E)-but-2-enedioic acid;N-[5-(1H-indol-4-yl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine?
The InChIKey is HUNRQBAJNJNWGN-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H24N4.C4H4O4/c1-2-19(20-4-5-24-21(20)3-1)15-8-18(10-23-9-15)25-22-16-6-14-7-17(22)13-26(11-14)12-16;5-3(6)1-2-4(7)8/h1-5,8-10,14,16-17,22,24-25H,6-7,11-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[5-(1H-indol-4-yl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine?
(E)-but-2-enedioic acid;N-[5-(1H-indol-4-yl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine has a molecular weight of 460.53 g/mol, XLogP of 3.69, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[5-(1H-indol-4-yl)-3-pyridinyl]-1-azatricyclo[3.3.1.13,7]decan-4-amine is sourced from PubChem (CID 68804170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).