4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane

C23H32N4O3 — CID 146070335

IUPAC4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane
SMILESCOc1cc(CN2CC(c3nc(C4CC4)n[nH]3)C3(CCCC3)C2)cc(OC)c1OC
InChIInChI=1S/C23H32N4O3/c1-28-18-10-15(11-19(29-2)20(18)30-3)12-27-13-17(23(14-27)8-4-5-9-23)22-24-21(25-26-22)16-6-7-16/h10-11,16-17H,4-9,12-14H2,1-3H3,(H,24,25,26)
InChIKeyWJRRJVHGHCIGAY-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.87
Rot. Bonds7

About 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane

4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane (PubChem CID 146070335) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane.

Molecular Properties

Compound Name4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane
PubChem CID146070335
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane
SMILESCOc1cc(CN2CC(c3nc(C4CC4)n[nH]3)C3(CCCC3)C2)cc(OC)c1OC
InChIInChI=1S/C23H32N4O3/c1-28-18-10-15(11-19(29-2)20(18)30-3)12-27-13-17(23(14-27)8-4-5-9-23)22-24-21(25-26-22)16-6-7-16/h10-11,16-17H,4-9,12-14H2,1-3H3,(H,24,25,26)
InChIKeyWJRRJVHGHCIGAY-UHFFFAOYSA-N
XLogP3.87
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-(oxan-4-yl)-2-azaspiro[4.4]nonane
CID 146070347
1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-ol
CID 2838185
1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-azaspiro[4.4]nonan-2-yl]-3-morpholin-4-ylpropan-1-one
CID 146070962
6-[(3,4,5-trimethoxyphenyl)methyl]-6-azaspiro[3.4]octane
CID 97159672
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 2874283
4-[[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyridine
CID 95110871
4-pyridin-2-yl-2-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136821000
9-[(3,4,5-trimethoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonane
CID 129191839
3-cyclohexyl-5-[4-(fluoromethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1H-1,2,4-triazole
CID 171144835
(2S,6S)-2,6-dimethyl-4-[(3,4,5-trimethoxyphenyl)methyl]morpholine
CID 755065
(9aR)-2-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 97157855
2-[1-cyclopentyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45224960

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane?
The IUPAC name of 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane (CID 146070335) is 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane.
What is the SMILES notation for 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane?
The canonical SMILES for 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane is COc1cc(CN2CC(c3nc(C4CC4)n[nH]3)C3(CCCC3)C2)cc(OC)c1OC.
What is the InChIKey of 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane?
The InChIKey is WJRRJVHGHCIGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-28-18-10-15(11-19(29-2)20(18)30-3)12-27-13-17(23(14-27)8-4-5-9-23)22-24-21(25-26-22)16-6-7-16/h10-11,16-17H,4-9,12-14H2,1-3H3,(H,24,25,26).
What are the key properties of 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane?
4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane has a molecular weight of 412.53 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azaspiro[4.4]nonane is sourced from PubChem (CID 146070335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).