4-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one

C24H24ClN5O4 — CID 118175281

IUPAC4-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one
SMILESC[C@@H]1CC[C@@H](Oc2nccc3c2C(=O)OC3(C)C)CN1C(=O)c1ccc(Cl)cc1-n1nccn1
InChIInChI=1S/C24H24ClN5O4/c1-14-4-6-16(33-21-20-18(8-9-26-21)24(2,3)34-23(20)32)13-29(14)22(31)17-7-5-15(25)12-19(17)30-27-10-11-28-30/h5,7-12,14,16H,4,6,13H2,1-3H3/t14-,16-/m1/s1
InChIKeyCLVIJHBKDRRMHE-GDBMZVCRSA-N
MW481.94 g/mol
LogP3.79
Rot. Bonds4

About 4-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one

4-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one (PubChem CID 118175281) has the molecular formula C24H24ClN5O4 and a molecular weight of 481.94 g/mol. Its IUPAC name is 4-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name4-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one
PubChem CID118175281
Molecular FormulaC24H24ClN5O4
Molecular Weight481.94 g/mol
Exact Mass481.15
IUPAC Name4-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one
SMILESC[C@@H]1CC[C@@H](Oc2nccc3c2C(=O)OC3(C)C)CN1C(=O)c1ccc(Cl)cc1-n1nccn1
InChIInChI=1S/C24H24ClN5O4/c1-14-4-6-16(33-21-20-18(8-9-26-21)24(2,3)34-23(20)32)13-29(14)22(31)17-7-5-15(25)12-19(17)30-27-10-11-28-30/h5,7-12,14,16H,4,6,13H2,1-3H3/t14-,16-/m1/s1
InChIKeyCLVIJHBKDRRMHE-GDBMZVCRSA-N
XLogP3.79
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.94
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one?
The IUPAC name of 4-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one (CID 118175281) is 4-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one.
What is the SMILES notation for 4-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one?
The canonical SMILES for 4-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one is C[C@@H]1CC[C@@H](Oc2nccc3c2C(=O)OC3(C)C)CN1C(=O)c1ccc(Cl)cc1-n1nccn1.
What is the InChIKey of 4-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one?
The InChIKey is CLVIJHBKDRRMHE-GDBMZVCRSA-N. The full InChI is InChI=1S/C24H24ClN5O4/c1-14-4-6-16(33-21-20-18(8-9-26-21)24(2,3)34-23(20)32)13-29(14)22(31)17-7-5-15(25)12-19(17)30-27-10-11-28-30/h5,7-12,14,16H,4,6,13H2,1-3H3/t14-,16-/m1/s1.
What are the key properties of 4-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one?
4-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one has a molecular weight of 481.94 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,6R)-1-[4-chloro-2-(triazol-2-yl)benzoyl]-6-methylpiperidin-3-yl]oxy-1,1-dimethylfuro[3,4-c]pyridin-3-one is sourced from PubChem (CID 118175281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).