2,2-dimethyl-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

C19H22N6O2 — CID 67277587

IUPAC2,2-dimethyl-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
SMILESC[C@@H]1CCN(C(=O)C(C)(C)C#N)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C19H22N6O2/c1-11-5-7-24(17(26)19(2,3)10-20)9-14(11)25-15-12-4-6-21-16(12)22-8-13(15)23-18(25)27/h4,6,8,11,14H,5,7,9H2,1-3H3,(H,21,22)(H,23,27)/t11-,14+/m1/s1
InChIKeyGYUXLQMAEBVNBP-RISCZKNCSA-N
MW366.43 g/mol
LogP2.17
Rot. Bonds2

About 2,2-dimethyl-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

2,2-dimethyl-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 67277587) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 2,2-dimethyl-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 Name2,2-dimethyl-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 CID67277587
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name2,2-dimethyl-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
SMILESC[C@@H]1CCN(C(=O)C(C)(C)C#N)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C19H22N6O2/c1-11-5-7-24(17(26)19(2,3)10-20)9-14(11)25-15-12-4-6-21-16(12)22-8-13(15)23-18(25)27/h4,6,8,11,14H,5,7,9H2,1-3H3,(H,21,22)(H,23,27)/t11-,14+/m1/s1
InChIKeyGYUXLQMAEBVNBP-RISCZKNCSA-N
XLogP2.17
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,2-dimethyl-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 with MolForge

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Related Compounds

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CID 53341457
CID 53341503
CID 53341503
CID 53341544
CID 53341544
CID 56973425
CID 56973425
CID 57339437
CID 57339437
CID 57339438
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CID 58395044
CID 58395044
CID 9818231
CID 9818231

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-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 2,2-dimethyl-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 67277587) is 2,2-dimethyl-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 2,2-dimethyl-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 2,2-dimethyl-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)C(C)(C)C#N)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21.
What is the InChIKey of 2,2-dimethyl-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 GYUXLQMAEBVNBP-RISCZKNCSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-11-5-7-24(17(26)19(2,3)10-20)9-14(11)25-15-12-4-6-21-16(12)22-8-13(15)23-18(25)27/h4,6,8,11,14H,5,7,9H2,1-3H3,(H,21,22)(H,23,27)/t11-,14+/m1/s1.
What are the key properties of 2,2-dimethyl-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?
2,2-dimethyl-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 366.43 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-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 67277587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).