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

C25H37N3O5 — CID 134607217

IUPAC(Z)-but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]adamantan-2-amine
SMILESO=C(O)/C=C\C(=O)O.c1c(OCCCCNC2C3CC4CC(C3)CC2C4)nn2c1CCCC2
InChIInChI=1S/C21H33N3O.C4H4O4/c1-3-7-24-19(5-1)14-20(23-24)25-8-4-2-6-22-21-17-10-15-9-16(12-17)13-18(21)11-15;5-3(6)1-2-4(7)8/h14-18,21-22H,1-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySCPDRXATNSNZKA-BTJKTKAUSA-N
MW459.59 g/mol
LogP3.50
Rot. Bonds9

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

(Z)-but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]adamantan-2-amine (PubChem CID 134607217) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]adamantan-2-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]adamantan-2-amine
PubChem CID134607217
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Name(Z)-but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]adamantan-2-amine
SMILESO=C(O)/C=C\C(=O)O.c1c(OCCCCNC2C3CC4CC(C3)CC2C4)nn2c1CCCC2
InChIInChI=1S/C21H33N3O.C4H4O4/c1-3-7-24-19(5-1)14-20(23-24)25-8-4-2-6-22-21-17-10-15-9-16(12-17)13-18(21)11-15;5-3(6)1-2-4(7)8/h14-18,21-22H,1-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeySCPDRXATNSNZKA-BTJKTKAUSA-N
XLogP3.50
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine
CID 78155079
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
2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 71711401
N,N-diethyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butan-1-amine
CID 71711276
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
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
N-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
CID 53014510
methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylate
CID 118705226
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
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;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]adamantan-2-amine?
The IUPAC name of (Z)-but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]adamantan-2-amine (CID 134607217) is (Z)-but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]adamantan-2-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]adamantan-2-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]adamantan-2-amine is O=C(O)/C=C\C(=O)O.c1c(OCCCCNC2C3CC4CC(C3)CC2C4)nn2c1CCCC2.
What is the InChIKey of (Z)-but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]adamantan-2-amine?
The InChIKey is SCPDRXATNSNZKA-BTJKTKAUSA-N. The full InChI is InChI=1S/C21H33N3O.C4H4O4/c1-3-7-24-19(5-1)14-20(23-24)25-8-4-2-6-22-21-17-10-15-9-16(12-17)13-18(21)11-15;5-3(6)1-2-4(7)8/h14-18,21-22H,1-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]adamantan-2-amine?
(Z)-but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]adamantan-2-amine has a molecular weight of 459.59 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]adamantan-2-amine is sourced from PubChem (CID 134607217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).