[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

C22H31N5O4 — CID 164856866

IUPAC[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
SMILESCC(C)Oc1cc(N2CC(C)(CO)C2)cnc1-c1cn(CC2OCC3(CCC3)O2)nn1
InChIInChI=1S/C22H31N5O4/c1-15(2)30-18-7-16(26-11-21(3,12-26)13-28)8-23-20(18)17-9-27(25-24-17)10-19-29-14-22(31-19)5-4-6-22/h7-9,15,19,28H,4-6,10-14H2,1-3H3
InChIKeyVUPODBNEYYZHBD-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.24
Rot. Bonds7

About [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

[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 (PubChem CID 164856866) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID164856866
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name[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
SMILESCC(C)Oc1cc(N2CC(C)(CO)C2)cnc1-c1cn(CC2OCC3(CCC3)O2)nn1
InChIInChI=1S/C22H31N5O4/c1-15(2)30-18-7-16(26-11-21(3,12-26)13-28)8-23-20(18)17-9-27(25-24-17)10-19-29-14-22(31-19)5-4-6-22/h7-9,15,19,28H,4-6,10-14H2,1-3H3
InChIKeyVUPODBNEYYZHBD-UHFFFAOYSA-N
XLogP2.24
TPSA94.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[1-(5,7-dioxaspiro[3.4]octan-6-ylmethyl)triazol-4-yl]-5-propan-2-yloxy-3-pyridinyl]-3-methylazetidin-3-yl]methanol?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)Oc1cc(N2CC(C)(CO)C2)cnc1-c1cn(CC2OCC3(CCC3)O2)nn1.
What is the InChIKey of [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?
The InChIKey is VUPODBNEYYZHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-15(2)30-18-7-16(26-11-21(3,12-26)13-28)8-23-20(18)17-9-27(25-24-17)10-19-29-14-22(31-19)5-4-6-22/h7-9,15,19,28H,4-6,10-14H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 429.52 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[1-(5,7-dioxaspiro[3.4]octan-6-ylmethyl)triazol-4-yl]-5-propan-2-yloxy-3-pyridinyl]-3-methylazetidin-3-yl]methanol is sourced from PubChem (CID 164856866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).