1-[1-[3-(dimethylamino)-4-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]phenyl]-3-methylazetidin-3-yl]ethanol

C23H33N5O3 — CID 170762906

IUPAC1-[1-[3-(dimethylamino)-4-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]phenyl]-3-methylazetidin-3-yl]ethanol
SMILESCC(O)C1(C)CN(c2ccc(-c3cn(CC4OCC5(CC5)CO4)nn3)c(N(C)C)c2)C1
InChIInChI=1S/C23H33N5O3/c1-16(29)22(2)12-27(13-22)17-5-6-18(20(9-17)26(3)4)19-10-28(25-24-19)11-21-30-14-23(7-8-23)15-31-21/h5-6,9-10,16,21,29H,7-8,11-15H2,1-4H3
InChIKeyPDOBQXYMKYAAAQ-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.37
Rot. Bonds6

About 1-[1-[3-(dimethylamino)-4-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]phenyl]-3-methylazetidin-3-yl]ethanol

1-[1-[3-(dimethylamino)-4-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]phenyl]-3-methylazetidin-3-yl]ethanol (PubChem CID 170762906) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-[1-[3-(dimethylamino)-4-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]phenyl]-3-methylazetidin-3-yl]ethanol.

Molecular Properties

Compound Name1-[1-[3-(dimethylamino)-4-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]phenyl]-3-methylazetidin-3-yl]ethanol
PubChem CID170762906
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name1-[1-[3-(dimethylamino)-4-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]phenyl]-3-methylazetidin-3-yl]ethanol
SMILESCC(O)C1(C)CN(c2ccc(-c3cn(CC4OCC5(CC5)CO4)nn3)c(N(C)C)c2)C1
InChIInChI=1S/C23H33N5O3/c1-16(29)22(2)12-27(13-22)17-5-6-18(20(9-17)26(3)4)19-10-28(25-24-19)11-21-30-14-23(7-8-23)15-31-21/h5-6,9-10,16,21,29H,7-8,11-15H2,1-4H3
InChIKeyPDOBQXYMKYAAAQ-UHFFFAOYSA-N
XLogP2.37
TPSA75.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[1-[3-(dimethylamino)-4-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]phenyl]-3-methylazetidin-3-yl]ethanol with MolForge

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Related Compounds

N-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]-N-methylpyridin-2-amine
CID 170762932
N-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]pyridin-2-amine
CID 164857218
1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-4-(1-pyridin-2-ylcyclopropyl)piperazine
CID 170763044
N-[4-(2-cyclopropylethynyl)-2-hydroxyphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 174288827
N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 170762819
[1-[6-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-5-propan-2-yloxy-3-pyridinyl]-3-methylazetidin-3-yl]methanol
CID 164857879
1-(cyclopropylmethyl)-4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]triazole
CID 170762993
(2Z)-1-[5-cyclopropyloxy-6-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]-3-pyridinyl]-2-hydrazinylidene-N-methylethanimine
CID 170763144
[1-[6-[1-(5,7-dioxaspiro[3.4]octan-6-ylmethyl)triazol-4-yl]-5-propan-2-yloxy-3-pyridinyl]-3-methylazetidin-3-yl]methanol
CID 164856866
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole
CID 164857728
1-[4-chloro-3-[[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-methylamino]phenyl]ethanone
CID 170763047
5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane
CID 164857153

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(dimethylamino)-4-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]phenyl]-3-methylazetidin-3-yl]ethanol?
The IUPAC name of 1-[1-[3-(dimethylamino)-4-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]phenyl]-3-methylazetidin-3-yl]ethanol (CID 170762906) is 1-[1-[3-(dimethylamino)-4-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]phenyl]-3-methylazetidin-3-yl]ethanol.
What is the SMILES notation for 1-[1-[3-(dimethylamino)-4-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]phenyl]-3-methylazetidin-3-yl]ethanol?
The canonical SMILES for 1-[1-[3-(dimethylamino)-4-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]phenyl]-3-methylazetidin-3-yl]ethanol is CC(O)C1(C)CN(c2ccc(-c3cn(CC4OCC5(CC5)CO4)nn3)c(N(C)C)c2)C1.
What is the InChIKey of 1-[1-[3-(dimethylamino)-4-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]phenyl]-3-methylazetidin-3-yl]ethanol?
The InChIKey is PDOBQXYMKYAAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-16(29)22(2)12-27(13-22)17-5-6-18(20(9-17)26(3)4)19-10-28(25-24-19)11-21-30-14-23(7-8-23)15-31-21/h5-6,9-10,16,21,29H,7-8,11-15H2,1-4H3.
What are the key properties of 1-[1-[3-(dimethylamino)-4-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]phenyl]-3-methylazetidin-3-yl]ethanol?
1-[1-[3-(dimethylamino)-4-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]phenyl]-3-methylazetidin-3-yl]ethanol has a molecular weight of 427.55 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(dimethylamino)-4-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]phenyl]-3-methylazetidin-3-yl]ethanol is sourced from PubChem (CID 170762906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).