(Z)-but-2-enedioic acid;4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-1,4-oxazepane

C20H31N3O6 — CID 71711523

IUPAC(Z)-but-2-enedioic acid;4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-1,4-oxazepane
SMILESO=C(O)/C=C\C(=O)O.c1c(OCCCCN2CCCOCC2)nn2c1CCCC2
InChIInChI=1S/C16H27N3O2.C4H4O4/c1-2-9-19-15(6-1)14-16(17-19)21-12-4-3-7-18-8-5-11-20-13-10-18;5-3(6)1-2-4(7)8/h14H,1-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyUBILSUQHGKHYGG-BTJKTKAUSA-N
MW409.48 g/mol
LogP1.81
Rot. Bonds8

About (Z)-but-2-enedioic acid;4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-1,4-oxazepane

(Z)-but-2-enedioic acid;4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-1,4-oxazepane (PubChem CID 71711523) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-1,4-oxazepane.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-1,4-oxazepane
PubChem CID71711523
Molecular FormulaC20H31N3O6
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Name(Z)-but-2-enedioic acid;4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-1,4-oxazepane
SMILESO=C(O)/C=C\C(=O)O.c1c(OCCCCN2CCCOCC2)nn2c1CCCC2
InChIInChI=1S/C16H27N3O2.C4H4O4/c1-2-9-19-15(6-1)14-16(17-19)21-12-4-3-7-18-8-5-11-20-13-10-18;5-3(6)1-2-4(7)8/h14H,1-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyUBILSUQHGKHYGG-BTJKTKAUSA-N
XLogP1.81
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid
CID 71711400
2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 71711401
(Z)-but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]adamantan-2-amine
CID 134607217
3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-7,12-dioxa-6λ4-thia-3-azaspiro[5.6]dodec-9-ene-8,11-dione
CID 140665244
2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne
CID 157397448
(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoic acid
CID 71711598
7-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)ethyl]-1,4,10-trioxa-7-azaspiro[4.5]decane-2,3-dione
CID 140665214
N,N-diethyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butan-1-amine
CID 71711276
4-(8-morpholin-4-yloctoxy)-4-oxobut-2-enoic acid
CID 154097579
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
(Z)-but-2-enedioic acid;4-[2-(5-methyl-1-naphthalen-2-ylpyrazol-3-yl)oxyethyl]morpholine
CID 52952977
1-[4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethoxy)butyl]piperazin-1-yl]ethanone
CID 123849625

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-1,4-oxazepane?
The IUPAC name of (Z)-but-2-enedioic acid;4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-1,4-oxazepane (CID 71711523) is (Z)-but-2-enedioic acid;4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-1,4-oxazepane.
What is the SMILES notation for (Z)-but-2-enedioic acid;4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-1,4-oxazepane?
The canonical SMILES for (Z)-but-2-enedioic acid;4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-1,4-oxazepane is O=C(O)/C=C\C(=O)O.c1c(OCCCCN2CCCOCC2)nn2c1CCCC2.
What is the InChIKey of (Z)-but-2-enedioic acid;4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-1,4-oxazepane?
The InChIKey is UBILSUQHGKHYGG-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H27N3O2.C4H4O4/c1-2-9-19-15(6-1)14-16(17-19)21-12-4-3-7-18-8-5-11-20-13-10-18;5-3(6)1-2-4(7)8/h14H,1-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-1,4-oxazepane?
(Z)-but-2-enedioic acid;4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-1,4-oxazepane has a molecular weight of 409.48 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-1,4-oxazepane is sourced from PubChem (CID 71711523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).