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

C26H27N5O3 — CID 118175286

IUPAC1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one
SMILESC[C@@H]1CC[C@@H](Nc2nccc3c2C(=O)OC3(C)C)CN1C(=O)c1ccccc1-c1ncccn1
InChIInChI=1S/C26H27N5O3/c1-16-9-10-17(30-23-21-20(11-14-29-23)26(2,3)34-25(21)33)15-31(16)24(32)19-8-5-4-7-18(19)22-27-12-6-13-28-22/h4-8,11-14,16-17H,9-10,15H2,1-3H3,(H,29,30)/t16-,17-/m1/s1
InChIKeyROHXLMQNGHESKG-IAGOWNOFSA-N
MW457.53 g/mol
LogP4.05
Rot. Bonds4

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

1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one (PubChem CID 118175286) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one
PubChem CID118175286
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one
SMILESC[C@@H]1CC[C@@H](Nc2nccc3c2C(=O)OC3(C)C)CN1C(=O)c1ccccc1-c1ncccn1
InChIInChI=1S/C26H27N5O3/c1-16-9-10-17(30-23-21-20(11-14-29-23)26(2,3)34-25(21)33)15-31(16)24(32)19-8-5-4-7-18(19)22-27-12-6-13-28-22/h4-8,11-14,16-17H,9-10,15H2,1-3H3,(H,29,30)/t16-,17-/m1/s1
InChIKeyROHXLMQNGHESKG-IAGOWNOFSA-N
XLogP4.05
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)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-pyrimidin-2-ylbenzoyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one (CID 118175286) is 1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)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-pyrimidin-2-ylbenzoyl)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-pyrimidin-2-ylbenzoyl)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)c1ccccc1-c1ncccn1.
What is the InChIKey of 1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one?
The InChIKey is ROHXLMQNGHESKG-IAGOWNOFSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-16-9-10-17(30-23-21-20(11-14-29-23)26(2,3)34-25(21)33)15-31(16)24(32)19-8-5-4-7-18(19)22-27-12-6-13-28-22/h4-8,11-14,16-17H,9-10,15H2,1-3H3,(H,29,30)/t16-,17-/m1/s1.
What are the key properties of 1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one?
1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one has a molecular weight of 457.53 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylbenzoyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one is sourced from PubChem (CID 118175286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).