3-[4-[(1R)-1-[2-methyl-4-(oxan-4-ylmethoxy)-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-ynyl methanesulfonate

C24H29NO6S — CID 164856395

IUPAC3-[4-[(1R)-1-[2-methyl-4-(oxan-4-ylmethoxy)-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-ynyl methanesulfonate
SMILESCc1cc(OCC2CCOCC2)cc(=O)n1[C@H](C)c1ccc(C#CCOS(C)(=O)=O)cc1
InChIInChI=1S/C24H29NO6S/c1-18-15-23(30-17-21-10-13-29-14-11-21)16-24(26)25(18)19(2)22-8-6-20(7-9-22)5-4-12-31-32(3,27)28/h6-9,15-16,19,21H,10-14,17H2,1-3H3/t19-/m1/s1
InChIKeyMZOIJTSBNFTMOJ-LJQANCHMSA-N
MW459.56 g/mol
LogP2.90
Rot. Bonds7

About 3-[4-[(1R)-1-[2-methyl-4-(oxan-4-ylmethoxy)-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-ynyl methanesulfonate

3-[4-[(1R)-1-[2-methyl-4-(oxan-4-ylmethoxy)-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-ynyl methanesulfonate (PubChem CID 164856395) has the molecular formula C24H29NO6S and a molecular weight of 459.56 g/mol. Its IUPAC name is 3-[4-[(1R)-1-[2-methyl-4-(oxan-4-ylmethoxy)-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-ynyl methanesulfonate.

Molecular Properties

Compound Name3-[4-[(1R)-1-[2-methyl-4-(oxan-4-ylmethoxy)-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-ynyl methanesulfonate
PubChem CID164856395
Molecular FormulaC24H29NO6S
Molecular Weight459.56 g/mol
Exact Mass459.17
IUPAC Name3-[4-[(1R)-1-[2-methyl-4-(oxan-4-ylmethoxy)-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-ynyl methanesulfonate
SMILESCc1cc(OCC2CCOCC2)cc(=O)n1[C@H](C)c1ccc(C#CCOS(C)(=O)=O)cc1
InChIInChI=1S/C24H29NO6S/c1-18-15-23(30-17-21-10-13-29-14-11-21)16-24(26)25(18)19(2)22-8-6-20(7-9-22)5-4-12-31-32(3,27)28/h6-9,15-16,19,21H,10-14,17H2,1-3H3/t19-/m1/s1
InChIKeyMZOIJTSBNFTMOJ-LJQANCHMSA-N
XLogP2.90
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-1-[2-methyl-4-(oxan-4-ylmethoxy)-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-ynyl methanesulfonate?
The IUPAC name of 3-[4-[(1R)-1-[2-methyl-4-(oxan-4-ylmethoxy)-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-ynyl methanesulfonate (CID 164856395) is 3-[4-[(1R)-1-[2-methyl-4-(oxan-4-ylmethoxy)-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-ynyl methanesulfonate.
What is the SMILES notation for 3-[4-[(1R)-1-[2-methyl-4-(oxan-4-ylmethoxy)-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-ynyl methanesulfonate?
The canonical SMILES for 3-[4-[(1R)-1-[2-methyl-4-(oxan-4-ylmethoxy)-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-ynyl methanesulfonate is Cc1cc(OCC2CCOCC2)cc(=O)n1[C@H](C)c1ccc(C#CCOS(C)(=O)=O)cc1.
What is the InChIKey of 3-[4-[(1R)-1-[2-methyl-4-(oxan-4-ylmethoxy)-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-ynyl methanesulfonate?
The InChIKey is MZOIJTSBNFTMOJ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H29NO6S/c1-18-15-23(30-17-21-10-13-29-14-11-21)16-24(26)25(18)19(2)22-8-6-20(7-9-22)5-4-12-31-32(3,27)28/h6-9,15-16,19,21H,10-14,17H2,1-3H3/t19-/m1/s1.
What are the key properties of 3-[4-[(1R)-1-[2-methyl-4-(oxan-4-ylmethoxy)-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-ynyl methanesulfonate?
3-[4-[(1R)-1-[2-methyl-4-(oxan-4-ylmethoxy)-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-ynyl methanesulfonate has a molecular weight of 459.56 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-1-[2-methyl-4-(oxan-4-ylmethoxy)-6-oxo-1-pyridinyl]ethyl]phenyl]prop-2-ynyl methanesulfonate is sourced from PubChem (CID 164856395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).