3-[(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]-3-oxopropanenitrile

C17H18N6O2 — CID 67277276

IUPAC3-[(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]-3-oxopropanenitrile
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C17H18N6O2/c1-10-4-7-22(14(24)2-5-18)9-13(10)23-15-11-3-6-19-16(11)20-8-12(15)21-17(23)25/h3,6,8,10,13H,2,4,7,9H2,1H3,(H,19,20)(H,21,25)/t10-,13+/m1/s1
InChIKeySKMXKXGFKLFDRV-MFKMUULPSA-N
MW338.37 g/mol
LogP1.53
Rot. Bonds2

About 3-[(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]-3-oxopropanenitrile

3-[(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]-3-oxopropanenitrile (PubChem CID 67277276) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-[(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]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(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]-3-oxopropanenitrile
PubChem CID67277276
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name3-[(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]-3-oxopropanenitrile
SMILESC[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C17H18N6O2/c1-10-4-7-22(14(24)2-5-18)9-13(10)23-15-11-3-6-19-16(11)20-8-12(15)21-17(23)25/h3,6,8,10,13H,2,4,7,9H2,1H3,(H,19,20)(H,21,25)/t10-,13+/m1/s1
InChIKeySKMXKXGFKLFDRV-MFKMUULPSA-N
XLogP1.53
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(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]-3-oxopropanenitrile?
The IUPAC name of 3-[(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]-3-oxopropanenitrile (CID 67277276) is 3-[(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]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(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]-3-oxopropanenitrile?
The canonical SMILES for 3-[(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]-3-oxopropanenitrile is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21.
What is the InChIKey of 3-[(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]-3-oxopropanenitrile?
The InChIKey is SKMXKXGFKLFDRV-MFKMUULPSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-10-4-7-22(14(24)2-5-18)9-13(10)23-15-11-3-6-19-16(11)20-8-12(15)21-17(23)25/h3,6,8,10,13H,2,4,7,9H2,1H3,(H,19,20)(H,21,25)/t10-,13+/m1/s1.
What are the key properties of 3-[(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]-3-oxopropanenitrile?
3-[(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]-3-oxopropanenitrile has a molecular weight of 338.37 g/mol, XLogP of 1.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(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]-3-oxopropanenitrile is sourced from PubChem (CID 67277276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).