[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

C22H33N5O4 — CID 164857879

IUPAC[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
SMILESCC(C)Oc1cc(N2CC(C)(CO)C2)cnc1-c1cn(CC2OCC(C)(C)CO2)nn1
InChIInChI=1S/C22H33N5O4/c1-15(2)31-18-6-16(26-10-22(5,11-26)12-28)7-23-20(18)17-8-27(25-24-17)9-19-29-13-21(3,4)14-30-19/h6-8,15,19,28H,9-14H2,1-5H3
InChIKeyAXNCLSVCTHLYKN-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.35
Rot. Bonds7

About [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

[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 (PubChem CID 164857879) has the molecular formula C22H33N5O4 and a molecular weight of 431.54 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID164857879
Molecular FormulaC22H33N5O4
Molecular Weight431.54 g/mol
Exact Mass431.25
IUPAC Name[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
SMILESCC(C)Oc1cc(N2CC(C)(CO)C2)cnc1-c1cn(CC2OCC(C)(C)CO2)nn1
InChIInChI=1S/C22H33N5O4/c1-15(2)31-18-6-16(26-10-22(5,11-26)12-28)7-23-20(18)17-8-27(25-24-17)9-19-29-13-21(3,4)14-30-19/h6-8,15,19,28H,9-14H2,1-5H3
InChIKeyAXNCLSVCTHLYKN-UHFFFAOYSA-N
XLogP2.35
TPSA94.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)Oc1cc(N2CC(C)(CO)C2)cnc1-c1cn(CC2OCC(C)(C)CO2)nn1.
What is the InChIKey of [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?
The InChIKey is AXNCLSVCTHLYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4/c1-15(2)31-18-6-16(26-10-22(5,11-26)12-28)7-23-20(18)17-8-27(25-24-17)9-19-29-13-21(3,4)14-30-19/h6-8,15,19,28H,9-14H2,1-5H3.
What are the key properties of [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?
[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 has a molecular weight of 431.54 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 164857879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).