3-[(3R,4R)-4-methyl-3-(5-methyl-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

C18H20N6O2 — CID 122182022

IUPAC3-[(3R,4R)-4-methyl-3-(5-methyl-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)n(C)c2cnc3[nH]ccc3c21
InChIInChI=1S/C18H20N6O2/c1-11-5-8-23(15(25)3-6-19)10-14(11)24-16-12-4-7-20-17(12)21-9-13(16)22(2)18(24)26/h4,7,9,11,14H,3,5,8,10H2,1-2H3,(H,20,21)/t11-,14+/m1/s1
InChIKeyPKPWJJSXCPIAQF-RISCZKNCSA-N
MW352.40 g/mol
LogP1.54
Rot. Bonds2

About 3-[(3R,4R)-4-methyl-3-(5-methyl-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-(5-methyl-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 122182022) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is 3-[(3R,4R)-4-methyl-3-(5-methyl-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-(5-methyl-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 CID122182022
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC Name3-[(3R,4R)-4-methyl-3-(5-methyl-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)n(C)c2cnc3[nH]ccc3c21
InChIInChI=1S/C18H20N6O2/c1-11-5-8-23(15(25)3-6-19)10-14(11)24-16-12-4-7-20-17(12)21-9-13(16)22(2)18(24)26/h4,7,9,11,14H,3,5,8,10H2,1-2H3,(H,20,21)/t11-,14+/m1/s1
InChIKeyPKPWJJSXCPIAQF-RISCZKNCSA-N
XLogP1.54
TPSA99.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3R,4R)-4-methyl-3-(5-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-4-methyl-3-(5-methyl-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-(5-methyl-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 122182022) is 3-[(3R,4R)-4-methyl-3-(5-methyl-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-(5-methyl-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-(5-methyl-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)n(C)c2cnc3[nH]ccc3c21.
What is the InChIKey of 3-[(3R,4R)-4-methyl-3-(5-methyl-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 PKPWJJSXCPIAQF-RISCZKNCSA-N. The full InChI is InChI=1S/C18H20N6O2/c1-11-5-8-23(15(25)3-6-19)10-14(11)24-16-12-4-7-20-17(12)21-9-13(16)22(2)18(24)26/h4,7,9,11,14H,3,5,8,10H2,1-2H3,(H,20,21)/t11-,14+/m1/s1.
What are the key properties of 3-[(3R,4R)-4-methyl-3-(5-methyl-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-(5-methyl-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 352.40 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-4-methyl-3-(5-methyl-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 122182022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).