(E)-but-2-enedioic acid;3-[6-(6-methoxynaphthalen-2-yl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane

C26H28N4O5 — CID 158610054

IUPAC(E)-but-2-enedioic acid;3-[6-(6-methoxynaphthalen-2-yl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESCOc1ccc2cc(-c3ccc(N4CC5CCC(C4)N5C)nn3)ccc2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H24N4O.C4H4O4/c1-25-18-6-7-19(25)14-26(13-18)22-10-9-21(23-24-22)17-4-3-16-12-20(27-2)8-5-15(16)11-17;5-3(6)1-2-4(7)8/h3-5,8-12,18-19H,6-7,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHWSITRIWQWMMMC-WLHGVMLRSA-N
MW476.53 g/mol
LogP3.30
Rot. Bonds5

About (E)-but-2-enedioic acid;3-[6-(6-methoxynaphthalen-2-yl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane

(E)-but-2-enedioic acid;3-[6-(6-methoxynaphthalen-2-yl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 158610054) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;3-[6-(6-methoxynaphthalen-2-yl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;3-[6-(6-methoxynaphthalen-2-yl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID158610054
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name(E)-but-2-enedioic acid;3-[6-(6-methoxynaphthalen-2-yl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESCOc1ccc2cc(-c3ccc(N4CC5CCC(C4)N5C)nn3)ccc2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H24N4O.C4H4O4/c1-25-18-6-7-19(25)14-26(13-18)22-10-9-21(23-24-22)17-4-3-16-12-20(27-2)8-5-15(16)11-17;5-3(6)1-2-4(7)8/h3-5,8-12,18-19H,6-7,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHWSITRIWQWMMMC-WLHGVMLRSA-N
XLogP3.30
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enedioic acid;3-(6-methoxynaphthalen-2-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
CID 131728061
(E)-but-2-enedioic acid;2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)quinoline
CID 158143559
(E)-but-2-enedioic acid;3-(6-chloropyridazin-3-yl)-9-methyl-3,9-diazabicyclo[3.3.1]nonane
CID 157107561
methyl 1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxylate
CID 108773382
3-(4-methoxyphenyl)-6-(3-methoxypyrrolidin-1-yl)pyridazine
CID 108773106
3-(4-methoxyphenyl)-6-pyrrolidin-1-ylpyridazine
CID 101436801
(E)-1-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 121060149
5-[6-(4-methoxyphenyl)pyridazin-3-yl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;4-methylbenzenesulfonic acid
CID 56663654
N-cyclopentyl-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 30361225
N-benzhydryl-1-[6-(4-methoxyphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070397
N-(2,4-dimethoxyphenyl)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-4-carboxamide
CID 53025293
1-[6-(4-methoxyphenyl)pyridazin-3-yl]-N-(1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 121071892

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;3-[6-(6-methoxynaphthalen-2-yl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (E)-but-2-enedioic acid;3-[6-(6-methoxynaphthalen-2-yl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane (CID 158610054) is (E)-but-2-enedioic acid;3-[6-(6-methoxynaphthalen-2-yl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (E)-but-2-enedioic acid;3-[6-(6-methoxynaphthalen-2-yl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (E)-but-2-enedioic acid;3-[6-(6-methoxynaphthalen-2-yl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane is COc1ccc2cc(-c3ccc(N4CC5CCC(C4)N5C)nn3)ccc2c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;3-[6-(6-methoxynaphthalen-2-yl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is HWSITRIWQWMMMC-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H24N4O.C4H4O4/c1-25-18-6-7-19(25)14-26(13-18)22-10-9-21(23-24-22)17-4-3-16-12-20(27-2)8-5-15(16)11-17;5-3(6)1-2-4(7)8/h3-5,8-12,18-19H,6-7,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;3-[6-(6-methoxynaphthalen-2-yl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane?
(E)-but-2-enedioic acid;3-[6-(6-methoxynaphthalen-2-yl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 476.53 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;3-[6-(6-methoxynaphthalen-2-yl)pyridazin-3-yl]-8-methyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 158610054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).