acetic acid;1'-(3-pyrazol-1-ylpropyl)-6-[2-(1,2,4-triazol-1-yl)ethoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]

C25H34N6O4 — CID 163333494

IUPACacetic acid;1'-(3-pyrazol-1-ylpropyl)-6-[2-(1,2,4-triazol-1-yl)ethoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCC(=O)O.c1cnn(CCCN2CCC3(CC2)OCCc2cc(OCCn4cncn4)ccc23)c1
InChIInChI=1S/C23H30N6O2.C2H4O2/c1-8-25-28(10-1)11-2-9-27-12-6-23(7-13-27)22-4-3-21(17-20(22)5-15-31-23)30-16-14-29-19-24-18-26-29;1-2(3)4/h1,3-4,8,10,17-19H,2,5-7,9,11-16H2;1H3,(H,3,4)
InChIKeyBJIXSNVKQIHHDM-UHFFFAOYSA-N
MW482.59 g/mol
LogP2.60
Rot. Bonds8

About acetic acid;1'-(3-pyrazol-1-ylpropyl)-6-[2-(1,2,4-triazol-1-yl)ethoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]

acetic acid;1'-(3-pyrazol-1-ylpropyl)-6-[2-(1,2,4-triazol-1-yl)ethoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine] (PubChem CID 163333494) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is acetic acid;1'-(3-pyrazol-1-ylpropyl)-6-[2-(1,2,4-triazol-1-yl)ethoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine].

Molecular Properties

Compound Nameacetic acid;1'-(3-pyrazol-1-ylpropyl)-6-[2-(1,2,4-triazol-1-yl)ethoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]
PubChem CID163333494
Molecular FormulaC25H34N6O4
Molecular Weight482.59 g/mol
Exact Mass482.26
IUPAC Nameacetic acid;1'-(3-pyrazol-1-ylpropyl)-6-[2-(1,2,4-triazol-1-yl)ethoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]
SMILESCC(=O)O.c1cnn(CCCN2CCC3(CC2)OCCc2cc(OCCn4cncn4)ccc23)c1
InChIInChI=1S/C23H30N6O2.C2H4O2/c1-8-25-28(10-1)11-2-9-27-12-6-23(7-13-27)22-4-3-21(17-20(22)5-15-31-23)30-16-14-29-19-24-18-26-29;1-2(3)4/h1,3-4,8,10,17-19H,2,5-7,9,11-16H2;1H3,(H,3,4)
InChIKeyBJIXSNVKQIHHDM-UHFFFAOYSA-N
XLogP2.60
TPSA107.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-(2-imidazol-1-ylethoxy)-1'-pyrazin-2-ylspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 146038961
(4-methylthiadiazol-5-yl)-(6-pentoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methanone
CID 146046642
6-methoxy-1'-[(2-methylpyrazol-3-yl)methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 163306429
1-(8-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 135112142
4-[3-(1,2,4-triazol-1-yl)propoxy]benzoic acid
CID 63073725
4-propoxy-2-(2-pyrazol-1-ylethoxy)benzoic acid
CID 61491942
5,13-bis[2-(1,2,4-triazol-1-yl)ethoxy]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 118712326
2-[(6-fluorospiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)methyl]-N,N-dimethyl-3-pyrazol-1-ylpropanamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 69265201
2-[1'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]spiro[3,4-dihydroisochromene-1,4'-piperidine]-6-yl]oxy-N,N-dimethylacetamide
CID 146046991
6-methoxy-1'-(3-methyl-2-pyridinyl)spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 135103863
6-[(2-methyl-1,3-oxazol-4-yl)methoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 146041352
4-(aminomethyl)-N-[3-[2-(1,2,4-triazol-1-yl)ethoxy]phenyl]oxane-4-carboxamide;dihydrochloride
CID 120939727

Frequently Asked Questions

What is the IUPAC name of acetic acid;1'-(3-pyrazol-1-ylpropyl)-6-[2-(1,2,4-triazol-1-yl)ethoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]?
The IUPAC name of acetic acid;1'-(3-pyrazol-1-ylpropyl)-6-[2-(1,2,4-triazol-1-yl)ethoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine] (CID 163333494) is acetic acid;1'-(3-pyrazol-1-ylpropyl)-6-[2-(1,2,4-triazol-1-yl)ethoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine].
What is the SMILES notation for acetic acid;1'-(3-pyrazol-1-ylpropyl)-6-[2-(1,2,4-triazol-1-yl)ethoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]?
The canonical SMILES for acetic acid;1'-(3-pyrazol-1-ylpropyl)-6-[2-(1,2,4-triazol-1-yl)ethoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine] is CC(=O)O.c1cnn(CCCN2CCC3(CC2)OCCc2cc(OCCn4cncn4)ccc23)c1.
What is the InChIKey of acetic acid;1'-(3-pyrazol-1-ylpropyl)-6-[2-(1,2,4-triazol-1-yl)ethoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]?
The InChIKey is BJIXSNVKQIHHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2.C2H4O2/c1-8-25-28(10-1)11-2-9-27-12-6-23(7-13-27)22-4-3-21(17-20(22)5-15-31-23)30-16-14-29-19-24-18-26-29;1-2(3)4/h1,3-4,8,10,17-19H,2,5-7,9,11-16H2;1H3,(H,3,4).
What are the key properties of acetic acid;1'-(3-pyrazol-1-ylpropyl)-6-[2-(1,2,4-triazol-1-yl)ethoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine]?
acetic acid;1'-(3-pyrazol-1-ylpropyl)-6-[2-(1,2,4-triazol-1-yl)ethoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine] has a molecular weight of 482.59 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1'-(3-pyrazol-1-ylpropyl)-6-[2-(1,2,4-triazol-1-yl)ethoxy]spiro[3,4-dihydroisochromene-1,4'-piperidine] is sourced from PubChem (CID 163333494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).