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

C19H27N3O5S — CID 140665244

IUPAC3-[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
SMILESO=C1C=CC(=O)OS2(CCN(CCCCOc3cc4n(n3)CCCC4)CC2)O1
InChIInChI=1S/C19H27N3O5S/c23-18-6-7-19(24)27-28(26-18)13-10-21(11-14-28)8-3-4-12-25-17-15-16-5-1-2-9-22(16)20-17/h6-7,15H,1-5,8-14H2
InChIKeyOJBUGDLXYKVFHY-UHFFFAOYSA-N
MW409.51 g/mol
LogP1.98
Rot. Bonds6

About 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

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 (PubChem CID 140665244) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID140665244
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Name3-[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
SMILESO=C1C=CC(=O)OS2(CCN(CCCCOc3cc4n(n3)CCCC4)CC2)O1
InChIInChI=1S/C19H27N3O5S/c23-18-6-7-19(24)27-28(26-18)13-10-21(11-14-28)8-3-4-12-25-17-15-16-5-1-2-9-22(16)20-17/h6-7,15H,1-5,8-14H2
InChIKeyOJBUGDLXYKVFHY-UHFFFAOYSA-N
XLogP1.98
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 71711401
2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid
CID 71711400
(Z)-but-2-enedioic acid;4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-1,4-oxazepane
CID 71711523
N,N-diethyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butan-1-amine
CID 71711276
2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne
CID 157397448
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
but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine
CID 78155079
(Z)-but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]adamantan-2-amine
CID 134607217
1-[4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethoxy)butyl]piperazin-1-yl]ethanone
CID 123849625
2-(1-adamantyl)-5-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)ethyl]-1,3,2-dioxazepine-4,7-dione
CID 140665148
(11Z)-2-[4-(azepan-1-yl)butoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione
CID 140665204
2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxymethyl)benzonitrile
CID 71814127

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C=CC(=O)OS2(CCN(CCCCOc3cc4n(n3)CCCC4)CC2)O1.
What is the InChIKey of 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?
The InChIKey is OJBUGDLXYKVFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c23-18-6-7-19(24)27-28(26-18)13-10-21(11-14-28)8-3-4-12-25-17-15-16-5-1-2-9-22(16)20-17/h6-7,15H,1-5,8-14H2.
What are the key properties of 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?
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 has a molecular weight of 409.51 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140665244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).