ethyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]propanoate

C22H26N4O3 — CID 146372475

IUPACethyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CO)n1)c1ccc2c(nnn2C2CC2)c1C
InChIInChI=1S/C22H26N4O3/c1-4-29-21(28)11-17(18-9-5-13(2)19(12-27)23-18)16-8-10-20-22(14(16)3)24-25-26(20)15-6-7-15/h5,8-10,15,17,27H,4,6-7,11-12H2,1-3H3
InChIKeyJUUNGQQUZYAOJA-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.36
Rot. Bonds7

About ethyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]propanoate

ethyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]propanoate (PubChem CID 146372475) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is ethyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]propanoate
PubChem CID146372475
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Nameethyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CO)n1)c1ccc2c(nnn2C2CC2)c1C
InChIInChI=1S/C22H26N4O3/c1-4-29-21(28)11-17(18-9-5-13(2)19(12-27)23-18)16-8-10-20-22(14(16)3)24-25-26(20)15-6-7-15/h5,8-10,15,17,27H,4,6-7,11-12H2,1-3H3
InChIKeyJUUNGQQUZYAOJA-UHFFFAOYSA-N
XLogP3.36
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]propanoate with MolForge

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Related Compounds

(3R)-3-[6-[[(11R)-8,8-dioxo-8λ6-thia-1,3,9-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-yl]methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 146399958
ethyl (3S)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate
CID 138592434
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135141962
ethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 118170700
ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropylmethyl)-4-(difluoromethyl)benzotriazol-5-yl]propanoate
CID 146372110
ethyl 3-[3-[(1R)-1-(6-hydroxy-2,2-dioxo-4H-oxathiazin-3-yl)ethyl]-4-methylphenyl]-3-[1-[2-(3-hydroxypropoxy)ethyl]-4-methylbenzotriazol-5-yl]propanoate
CID 166061813
benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163518
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 135275559
ethyl 3-[7-(chloromethyl)-1-benzothiophen-5-yl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
CID 169261419
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[[(1-methoxy-2-methylpropan-2-yl)oxymethyl-methylamino]methyl]-4-methylphenyl]propanoate
CID 135163306
2-amino-1-(1-cyclopropylbenzotriazol-4-yl)ethanol
CID 83888150
ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-(7-formyl-1-benzothiophen-5-yl)propanoate
CID 169261572

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]propanoate?
The IUPAC name of ethyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]propanoate (CID 146372475) is ethyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CO)n1)c1ccc2c(nnn2C2CC2)c1C.
What is the InChIKey of ethyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]propanoate?
The InChIKey is JUUNGQQUZYAOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-4-29-21(28)11-17(18-9-5-13(2)19(12-27)23-18)16-8-10-20-22(14(16)3)24-25-26(20)15-6-7-15/h5,8-10,15,17,27H,4,6-7,11-12H2,1-3H3.
What are the key properties of ethyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]propanoate?
ethyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]propanoate has a molecular weight of 394.48 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-cyclopropyl-4-methylbenzotriazol-5-yl)-3-[6-(hydroxymethyl)-5-methyl-2-pyridinyl]propanoate is sourced from PubChem (CID 146372475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).