2-[4-[5-[4-(methylamino)butan-2-yloxy]-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]ethyl formate

C22H30N6O4 — CID 166835936

IUPAC2-[4-[5-[4-(methylamino)butan-2-yloxy]-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]ethyl formate
SMILESCNCCC(C)Oc1ccc2c(c1)c(-c1cnn(CCOC=O)n1)nn2C1CCCCO1
InChIInChI=1S/C22H30N6O4/c1-16(8-9-23-2)32-17-6-7-20-18(13-17)22(26-28(20)21-5-3-4-11-31-21)19-14-24-27(25-19)10-12-30-15-29/h6-7,13-16,21,23H,3-5,8-12H2,1-2H3
InChIKeyQNLLIIDTVAKOTK-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.54
Rot. Bonds11

About 2-[4-[5-[4-(methylamino)butan-2-yloxy]-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]ethyl formate

2-[4-[5-[4-(methylamino)butan-2-yloxy]-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]ethyl formate (PubChem CID 166835936) has the molecular formula C22H30N6O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[4-[5-[4-(methylamino)butan-2-yloxy]-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]ethyl formate.

Molecular Properties

Compound Name2-[4-[5-[4-(methylamino)butan-2-yloxy]-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]ethyl formate
PubChem CID166835936
Molecular FormulaC22H30N6O4
Molecular Weight442.52 g/mol
Exact Mass442.23
IUPAC Name2-[4-[5-[4-(methylamino)butan-2-yloxy]-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]ethyl formate
SMILESCNCCC(C)Oc1ccc2c(c1)c(-c1cnn(CCOC=O)n1)nn2C1CCCCO1
InChIInChI=1S/C22H30N6O4/c1-16(8-9-23-2)32-17-6-7-20-18(13-17)22(26-28(20)21-5-3-4-11-31-21)19-14-24-27(25-19)10-12-30-15-29/h6-7,13-16,21,23H,3-5,8-12H2,1-2H3
InChIKeyQNLLIIDTVAKOTK-UHFFFAOYSA-N
XLogP2.54
TPSA105.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-[3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]propoxy]butan-2-ol
CID 165127885
3-[(3R)-3-[1-(oxan-2-yl)-3-(1H-pyrazol-4-yl)indazol-5-yl]oxybutoxy]propan-1-ol
CID 165127682
3-[3-[1-(oxan-2-yl)-3-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]indazol-5-yl]oxybutoxy]propan-1-ol
CID 174172938
(2S)-4-[(3S)-3-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]butoxy]-2-methylbutane-1-sulfonic acid
CID 172817734
[1-[4-chloro-6-[1-(oxan-2-yl)-5-[4-(phenylmethoxycarbonylamino)butan-2-yloxy]indazol-3-yl]pyrimidin-2-yl]-2-phenylethyl] acetate
CID 170318456
5-(2-methoxyethoxy)-1-(oxan-2-yl)indazole-3-carbaldehyde
CID 90461100
3-(2-chloropyrimidin-5-yl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole
CID 169101649
[4-[(3R)-3-methoxypyrrolidin-1-yl]-6-[1-(oxan-2-yl)-5-[(2R)-4-(phenylmethoxycarbonylamino)butan-2-yl]oxyindazol-3-yl]pyrimidin-2-yl]methyl acetate
CID 163571273
2-methyl-1-[4-[2-[1-(oxan-2-yl)-5-propan-2-yloxyindazol-3-yl]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol
CID 166099324
methyl 3-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]benzoate
CID 135298188
1-(oxan-2-yl)-5-(2-prop-2-enoxyethoxy)-3-(1-prop-2-enylpyrazol-4-yl)indazole
CID 165127830
3-(6-chloro-3-pyridinyl)-5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazole
CID 156565616

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-(methylamino)butan-2-yloxy]-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]ethyl formate?
The IUPAC name of 2-[4-[5-[4-(methylamino)butan-2-yloxy]-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]ethyl formate (CID 166835936) is 2-[4-[5-[4-(methylamino)butan-2-yloxy]-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]ethyl formate.
What is the SMILES notation for 2-[4-[5-[4-(methylamino)butan-2-yloxy]-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]ethyl formate?
The canonical SMILES for 2-[4-[5-[4-(methylamino)butan-2-yloxy]-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]ethyl formate is CNCCC(C)Oc1ccc2c(c1)c(-c1cnn(CCOC=O)n1)nn2C1CCCCO1.
What is the InChIKey of 2-[4-[5-[4-(methylamino)butan-2-yloxy]-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]ethyl formate?
The InChIKey is QNLLIIDTVAKOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4/c1-16(8-9-23-2)32-17-6-7-20-18(13-17)22(26-28(20)21-5-3-4-11-31-21)19-14-24-27(25-19)10-12-30-15-29/h6-7,13-16,21,23H,3-5,8-12H2,1-2H3.
What are the key properties of 2-[4-[5-[4-(methylamino)butan-2-yloxy]-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]ethyl formate?
2-[4-[5-[4-(methylamino)butan-2-yloxy]-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]ethyl formate has a molecular weight of 442.52 g/mol, XLogP of 2.54, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-(methylamino)butan-2-yloxy]-1-(oxan-2-yl)indazol-3-yl]triazol-2-yl]ethyl formate is sourced from PubChem (CID 166835936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).