6-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]pyridine-3-carbonitrile

C20H19N7O — CID 15953473

IUPAC6-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H]1CCN(c2ccc(C#N)cn2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C20H19N7O/c1-12-5-7-26(17-3-2-13(8-21)9-23-17)11-16(12)27-18-14-4-6-22-19(14)24-10-15(18)25-20(27)28/h2-4,6,9-10,12,16H,5,7,11H2,1H3,(H,22,24)(H,25,28)/t12-,16+/m1/s1
InChIKeyRJQGZZJLHCOKLX-WBMJQRKESA-N
MW373.42 g/mol
LogP2.56
Rot. Bonds2

About 6-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]pyridine-3-carbonitrile

6-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 15953473) has the molecular formula C20H19N7O and a molecular weight of 373.42 g/mol. Its IUPAC name is 6-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
PubChem CID15953473
Molecular FormulaC20H19N7O
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name6-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]pyridine-3-carbonitrile
SMILESC[C@@H]1CCN(c2ccc(C#N)cn2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C20H19N7O/c1-12-5-7-26(17-3-2-13(8-21)9-23-17)11-16(12)27-18-14-4-6-22-19(14)24-10-15(18)25-20(27)28/h2-4,6,9-10,12,16H,5,7,11H2,1H3,(H,22,24)(H,25,28)/t12-,16+/m1/s1
InChIKeyRJQGZZJLHCOKLX-WBMJQRKESA-N
XLogP2.56
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]pyridine-3-carbonitrile (CID 15953473) is 6-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]pyridine-3-carbonitrile is C[C@@H]1CCN(c2ccc(C#N)cn2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21.
What is the InChIKey of 6-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is RJQGZZJLHCOKLX-WBMJQRKESA-N. The full InChI is InChI=1S/C20H19N7O/c1-12-5-7-26(17-3-2-13(8-21)9-23-17)11-16(12)27-18-14-4-6-22-19(14)24-10-15(18)25-20(27)28/h2-4,6,9-10,12,16H,5,7,11H2,1H3,(H,22,24)(H,25,28)/t12-,16+/m1/s1.
What are the key properties of 6-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]pyridine-3-carbonitrile?
6-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 373.42 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 15953473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).