[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]-[(5S,7R)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone

C15H23N3O4 — CID 146110924

IUPAC[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]-[(5S,7R)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone
SMILESCOCC1(O)CN(C(=O)c2nn(C)c3c2C[C@H](C)O[C@@H]3C)C1
InChIInChI=1S/C15H23N3O4/c1-9-5-11-12(16-17(3)13(11)10(2)22-9)14(19)18-6-15(20,7-18)8-21-4/h9-10,20H,5-8H2,1-4H3/t9-,10+/m0/s1
InChIKeyNDMBQQNUDLJBHS-VHSXEESVSA-N
MW309.37 g/mol
LogP0.28
Rot. Bonds3

About [3-hydroxy-3-(methoxymethyl)azetidin-1-yl]-[(5S,7R)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone

[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]-[(5S,7R)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone (PubChem CID 146110924) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is [3-hydroxy-3-(methoxymethyl)azetidin-1-yl]-[(5S,7R)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]-[(5S,7R)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone
PubChem CID146110924
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]-[(5S,7R)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone
SMILESCOCC1(O)CN(C(=O)c2nn(C)c3c2C[C@H](C)O[C@@H]3C)C1
InChIInChI=1S/C15H23N3O4/c1-9-5-11-12(16-17(3)13(11)10(2)22-9)14(19)18-6-15(20,7-18)8-21-4/h9-10,20H,5-8H2,1-4H3/t9-,10+/m0/s1
InChIKeyNDMBQQNUDLJBHS-VHSXEESVSA-N
XLogP0.28
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(methoxymethyl)azetidin-1-yl]-[(5S,7R)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone?
The IUPAC name of [3-hydroxy-3-(methoxymethyl)azetidin-1-yl]-[(5S,7R)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone (CID 146110924) is [3-hydroxy-3-(methoxymethyl)azetidin-1-yl]-[(5S,7R)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone.
What is the SMILES notation for [3-hydroxy-3-(methoxymethyl)azetidin-1-yl]-[(5S,7R)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone?
The canonical SMILES for [3-hydroxy-3-(methoxymethyl)azetidin-1-yl]-[(5S,7R)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone is COCC1(O)CN(C(=O)c2nn(C)c3c2C[C@H](C)O[C@@H]3C)C1.
What is the InChIKey of [3-hydroxy-3-(methoxymethyl)azetidin-1-yl]-[(5S,7R)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone?
The InChIKey is NDMBQQNUDLJBHS-VHSXEESVSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-9-5-11-12(16-17(3)13(11)10(2)22-9)14(19)18-6-15(20,7-18)8-21-4/h9-10,20H,5-8H2,1-4H3/t9-,10+/m0/s1.
What are the key properties of [3-hydroxy-3-(methoxymethyl)azetidin-1-yl]-[(5S,7R)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone?
[3-hydroxy-3-(methoxymethyl)azetidin-1-yl]-[(5S,7R)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone has a molecular weight of 309.37 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(methoxymethyl)azetidin-1-yl]-[(5S,7R)-1,5,7-trimethyl-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 146110924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).