4-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one

C22H20N4O4S — CID 122651808

IUPAC4-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one
SMILESC[C@@H]1CC[C@@H](Oc2nccc3c2COC3=O)CN1C(=O)c1ccsc1-c1ncccn1
InChIInChI=1S/C22H20N4O4S/c1-13-3-4-14(30-20-17-12-29-22(28)15(17)5-9-25-20)11-26(13)21(27)16-6-10-31-18(16)19-23-7-2-8-24-19/h2,5-10,13-14H,3-4,11-12H2,1H3/t13-,14-/m1/s1
InChIKeyALZSQLTUOGQPRJ-ZIAGYGMSSA-N
MW436.49 g/mol
LogP3.34
Rot. Bonds4

About 4-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one

4-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one (PubChem CID 122651808) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one.

Molecular Properties

Compound Name4-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one
PubChem CID122651808
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name4-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one
SMILESC[C@@H]1CC[C@@H](Oc2nccc3c2COC3=O)CN1C(=O)c1ccsc1-c1ncccn1
InChIInChI=1S/C22H20N4O4S/c1-13-3-4-14(30-20-17-12-29-22(28)15(17)5-9-25-20)11-26(13)21(27)16-6-10-31-18(16)19-23-7-2-8-24-19/h2,5-10,13-14H,3-4,11-12H2,1H3/t13-,14-/m1/s1
InChIKeyALZSQLTUOGQPRJ-ZIAGYGMSSA-N
XLogP3.34
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one?
The IUPAC name of 4-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one (CID 122651808) is 4-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one.
What is the SMILES notation for 4-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one?
The canonical SMILES for 4-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one is C[C@@H]1CC[C@@H](Oc2nccc3c2COC3=O)CN1C(=O)c1ccsc1-c1ncccn1.
What is the InChIKey of 4-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one?
The InChIKey is ALZSQLTUOGQPRJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-13-3-4-14(30-20-17-12-29-22(28)15(17)5-9-25-20)11-26(13)21(27)16-6-10-31-18(16)19-23-7-2-8-24-19/h2,5-10,13-14H,3-4,11-12H2,1H3/t13-,14-/m1/s1.
What are the key properties of 4-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one?
4-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one has a molecular weight of 436.49 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]oxy-3H-furo[3,4-c]pyridin-1-one is sourced from PubChem (CID 122651808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).