N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane

C25H33N9O — CID 164600264

IUPACN-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane
SMILESCC.CC.[H]/N=C/C=N\Nc1ncc(NC(=O)C2CC(C)(C)c3c2cnc2cc(C)nn32)cc1C#N
InChIInChI=1S/C21H21N9O.2C2H6/c1-12-6-17-24-11-16-15(8-21(2,3)18(16)30(17)29-12)20(31)27-14-7-13(9-23)19(25-10-14)28-26-5-4-22;2*1-2/h4-7,10-11,15,22H,8H2,1-3H3,(H,25,28)(H,27,31);2*1-2H3/b22-4+,26-5-;;
InChIKeyDERFCAMGRFHCTJ-GMTNLLQPSA-N
MW475.60 g/mol
LogP4.81
Rot. Bonds5

About N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane

N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane (PubChem CID 164600264) has the molecular formula C25H33N9O and a molecular weight of 475.60 g/mol. Its IUPAC name is N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane.

Molecular Properties

Compound NameN-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane
PubChem CID164600264
Molecular FormulaC25H33N9O
Molecular Weight475.60 g/mol
Exact Mass475.28
IUPAC NameN-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane
SMILESCC.CC.[H]/N=C/C=N\Nc1ncc(NC(=O)C2CC(C)(C)c3c2cnc2cc(C)nn32)cc1C#N
InChIInChI=1S/C21H21N9O.2C2H6/c1-12-6-17-24-11-16-15(8-21(2,3)18(16)30(17)29-12)20(31)27-14-7-13(9-23)19(25-10-14)28-26-5-4-22;2*1-2/h4-7,10-11,15,22H,8H2,1-3H3,(H,25,28)(H,27,31);2*1-2H3/b22-4+,26-5-;;
InChIKeyDERFCAMGRFHCTJ-GMTNLLQPSA-N
XLogP4.81
TPSA144.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane with MolForge

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Related Compounds

N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-11-cyano-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600305
N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-10-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600220
(5R)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600306
N-(5-cyano-6-cyclopropyloxy-3-pyridinyl)-11-fluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane
CID 164600127
N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-11-(difluoromethyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane;methane
CID 164600018
3-(difluoromethyl)-5-[(3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]pyridine-2-carboxylic acid;ethane
CID 164600630
methyl (2E)-2-[[3-chloro-5-[(11-chloro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carbonyl)amino]-2-pyridinyl]hydrazinylidene]-3-iminopropanoate
CID 164600006
11-chloro-N-[5-chloro-6-[(2E)-2-(3-hydroxy-1-imino-3-methylbutan-2-ylidene)hydrazinyl]-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 171466348
4-amino-N-[5-chloro-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-5,5-dimethyl-6,7-dihydrocyclopenta[d]pyridazine-7-carboxamide;ethane
CID 164600169
(5S)-11-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600659
11-chloro-N-[5-chloro-6-(1-methylimidazol-4-yl)-3-pyridinyl]-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane
CID 168891200
(5S)-N-[5-cyano-6-(difluoromethoxy)-3-pyridinyl]-10,11-difluoro-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164600216

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane?
The IUPAC name of N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane (CID 164600264) is N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane.
What is the SMILES notation for N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane?
The canonical SMILES for N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane is CC.CC.[H]/N=C/C=N\Nc1ncc(NC(=O)C2CC(C)(C)c3c2cnc2cc(C)nn32)cc1C#N.
What is the InChIKey of N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane?
The InChIKey is DERFCAMGRFHCTJ-GMTNLLQPSA-N. The full InChI is InChI=1S/C21H21N9O.2C2H6/c1-12-6-17-24-11-16-15(8-21(2,3)18(16)30(17)29-12)20(31)27-14-7-13(9-23)19(25-10-14)28-26-5-4-22;2*1-2/h4-7,10-11,15,22H,8H2,1-3H3,(H,25,28)(H,27,31);2*1-2H3/b22-4+,26-5-;;.
What are the key properties of N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane?
N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane has a molecular weight of 475.60 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-3-pyridinyl]-3,3,11-trimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide;ethane is sourced from PubChem (CID 164600264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).