3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene

C22H22N4O4 — CID 123214594

IUPAC3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
SMILESCOc1cccc(C#CC2=CC3(CCN(c4nc(C)ccc4[N+](=O)[O-])CC3)ON2)c1
InChIInChI=1S/C22H22N4O4/c1-16-6-9-20(26(27)28)21(23-16)25-12-10-22(11-13-25)15-18(24-30-22)8-7-17-4-3-5-19(14-17)29-2/h3-6,9,14-15,24H,10-13H2,1-2H3
InChIKeyFKLWECHZRPNAOL-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.12
Rot. Bonds3

About 3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene

3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (PubChem CID 123214594) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
PubChem CID123214594
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
SMILESCOc1cccc(C#CC2=CC3(CCN(c4nc(C)ccc4[N+](=O)[O-])CC3)ON2)c1
InChIInChI=1S/C22H22N4O4/c1-16-6-9-20(26(27)28)21(23-16)25-12-10-22(11-13-25)15-18(24-30-22)8-7-17-4-3-5-19(14-17)29-2/h3-6,9,14-15,24H,10-13H2,1-2H3
InChIKeyFKLWECHZRPNAOL-UHFFFAOYSA-N
XLogP3.12
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-[2-(3-chlorophenyl)ethynyl]-2-(6-methyl-3-nitro-2-pyridinyl)-5-oxa-2,6-diazaspiro[3.4]oct-7-ene
CID 123708874
5-(3-methoxyphenyl)-3-[[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]methyl]-1,2,4-oxadiazole
CID 66709137
bicyclo[3.1.0]hexa-1(6),2,4-triene;3-ethynyl-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 90121732
1-[3-[3-[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-ylidene]prop-1-ynyl]phenyl]ethanone
CID 87550106
1-(6-methoxy-3-nitro-2-pyridinyl)-4-methylpiperidin-4-ol
CID 80703735
8-(6-methyl-3-nitro-2-pyridinyl)-3-[1-(6-methyl-2-pyridinyl)ethyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 90121868
2-[4-[1-fluoro-3-(6-methyl-2-pyridinyl)prop-2-ynyl]piperidin-1-yl]-6-methyl-3-nitropyridine
CID 68724880
1-(6-methoxy-3-nitro-2-pyridinyl)-N,4-dimethylpiperidin-4-amine
CID 115323328
2-[4-[3-(6-methoxy-2-pyridinyl)prop-2-enylidene]piperidin-1-yl]-6-methyl-3-nitropyridine
CID 75238427
3,5-dimethyl-1-(6-methyl-3-nitro-2-pyridinyl)piperazine
CID 81132745
[1-(6-methyl-3-nitro-2-pyridinyl)piperidin-4-yl]methanamine
CID 81135913
1-(6-methoxy-3-nitro-2-pyridinyl)-1,4-diazepane
CID 113286359

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The IUPAC name of 3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene (CID 123214594) is 3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene.
What is the SMILES notation for 3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The canonical SMILES for 3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene is COc1cccc(C#CC2=CC3(CCN(c4nc(C)ccc4[N+](=O)[O-])CC3)ON2)c1.
What is the InChIKey of 3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
The InChIKey is FKLWECHZRPNAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-16-6-9-20(26(27)28)21(23-16)25-12-10-22(11-13-25)15-18(24-30-22)8-7-17-4-3-5-19(14-17)29-2/h3-6,9,14-15,24H,10-13H2,1-2H3.
What are the key properties of 3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene?
3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene has a molecular weight of 406.44 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methoxyphenyl)ethynyl]-8-(6-methyl-3-nitro-2-pyridinyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene is sourced from PubChem (CID 123214594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).