1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one

C22H24N6O3S — CID 118175285

IUPAC1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one
SMILESC[C@@H]1CC[C@@H](Nc2nccc3c2C(=O)OC3(C)C)CN1C(=O)c1ccsc1-n1nccn1
InChIInChI=1S/C22H24N6O3S/c1-13-4-5-14(26-18-17-16(6-8-23-18)22(2,3)31-21(17)30)12-27(13)19(29)15-7-11-32-20(15)28-24-9-10-25-28/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,26)/t13-,14-/m1/s1
InChIKeyTXDXIBOCOVEFDY-ZIAGYGMSSA-N
MW452.54 g/mol
LogP3.23
Rot. Bonds4

About 1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one

1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one (PubChem CID 118175285) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one
PubChem CID118175285
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one
SMILESC[C@@H]1CC[C@@H](Nc2nccc3c2C(=O)OC3(C)C)CN1C(=O)c1ccsc1-n1nccn1
InChIInChI=1S/C22H24N6O3S/c1-13-4-5-14(26-18-17-16(6-8-23-18)22(2,3)31-21(17)30)12-27(13)19(29)15-7-11-32-20(15)28-24-9-10-25-28/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,26)/t13-,14-/m1/s1
InChIKeyTXDXIBOCOVEFDY-ZIAGYGMSSA-N
XLogP3.23
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one?
The IUPAC name of 1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one (CID 118175285) is 1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one.
What is the SMILES notation for 1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one?
The canonical SMILES for 1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one is C[C@@H]1CC[C@@H](Nc2nccc3c2C(=O)OC3(C)C)CN1C(=O)c1ccsc1-n1nccn1.
What is the InChIKey of 1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one?
The InChIKey is TXDXIBOCOVEFDY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-13-4-5-14(26-18-17-16(6-8-23-18)22(2,3)31-21(17)30)12-27(13)19(29)15-7-11-32-20(15)28-24-9-10-25-28/h6-11,13-14H,4-5,12H2,1-3H3,(H,23,26)/t13-,14-/m1/s1.
What are the key properties of 1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one?
1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one has a molecular weight of 452.54 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)thiophene-3-carbonyl]piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one is sourced from PubChem (CID 118175285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).