1-[(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)piperidine-1-carbonyl]cyclopropane-1-carbonitrile

C19H20N6O2 — CID 15953429

IUPAC1-[(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)piperidine-1-carbonyl]cyclopropane-1-carbonitrile
SMILESC[C@@H]1CCN(C(=O)C2(C#N)CC2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C19H20N6O2/c1-11-3-7-24(17(26)19(10-20)4-5-19)9-14(11)25-15-12-2-6-21-16(12)22-8-13(15)23-18(25)27/h2,6,8,11,14H,3-5,7,9H2,1H3,(H,21,22)(H,23,27)/t11-,14+/m1/s1
InChIKeyNNXSKEBONMZBLM-RISCZKNCSA-N
MW364.41 g/mol
LogP1.92
Rot. Bonds2

About 1-[(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)piperidine-1-carbonyl]cyclopropane-1-carbonitrile

1-[(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)piperidine-1-carbonyl]cyclopropane-1-carbonitrile (PubChem CID 15953429) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-[(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)piperidine-1-carbonyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(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)piperidine-1-carbonyl]cyclopropane-1-carbonitrile
PubChem CID15953429
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name1-[(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)piperidine-1-carbonyl]cyclopropane-1-carbonitrile
SMILESC[C@@H]1CCN(C(=O)C2(C#N)CC2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C19H20N6O2/c1-11-3-7-24(17(26)19(10-20)4-5-19)9-14(11)25-15-12-2-6-21-16(12)22-8-13(15)23-18(25)27/h2,6,8,11,14H,3-5,7,9H2,1H3,(H,21,22)(H,23,27)/t11-,14+/m1/s1
InChIKeyNNXSKEBONMZBLM-RISCZKNCSA-N
XLogP1.92
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(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)piperidine-1-carbonyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

(3R,4R)-N-(cyanomethyl)-N,4-dimethyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carboxamide
CID 15953476
3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 90936932
3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 15953425
3-oxo-3-[(3S)-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)pyrrolidin-1-yl]propanenitrile
CID 67278525
1-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 123203516
1-[(3R)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]cyclobutane-1-carbonitrile
CID 58394644
3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278113
6-[(3R)-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 67278487
3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride
CID 67277965
3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278332
3-[(1R,3S)-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)cyclohexyl]prop-2-enoic acid
CID 91058422
3-[(3R)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 91567383

Frequently Asked Questions

What is the IUPAC name of 1-[(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)piperidine-1-carbonyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(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)piperidine-1-carbonyl]cyclopropane-1-carbonitrile (CID 15953429) is 1-[(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)piperidine-1-carbonyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(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)piperidine-1-carbonyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(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)piperidine-1-carbonyl]cyclopropane-1-carbonitrile is C[C@@H]1CCN(C(=O)C2(C#N)CC2)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21.
What is the InChIKey of 1-[(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)piperidine-1-carbonyl]cyclopropane-1-carbonitrile?
The InChIKey is NNXSKEBONMZBLM-RISCZKNCSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-11-3-7-24(17(26)19(10-20)4-5-19)9-14(11)25-15-12-2-6-21-16(12)22-8-13(15)23-18(25)27/h2,6,8,11,14H,3-5,7,9H2,1H3,(H,21,22)(H,23,27)/t11-,14+/m1/s1.
What are the key properties of 1-[(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)piperidine-1-carbonyl]cyclopropane-1-carbonitrile?
1-[(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)piperidine-1-carbonyl]cyclopropane-1-carbonitrile has a molecular weight of 364.41 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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)piperidine-1-carbonyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 15953429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).