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

C20H18ClN9O — CID 164600305

IUPACN-[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
SMILES[H]/N=C/C=N\Nc1ncc(NC(=O)C2CC(C)(C)c3c2cnc2cc(C#N)nn32)cc1Cl
InChIInChI=1S/C20H18ClN9O/c1-20(2)7-13(14-10-24-16-6-11(8-23)29-30(16)17(14)20)19(31)27-12-5-15(21)18(25-9-12)28-26-4-3-22/h3-6,9-10,13,22H,7H2,1-2H3,(H,25,28)(H,27,31)/b22-3+,26-4-
InChIKeyOCGFXSFOYJFTEH-FADJPCANSA-N
MW435.88 g/mol
LogP3.10
Rot. Bonds5

About 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

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 (PubChem CID 164600305) has the molecular formula C20H18ClN9O and a molecular weight of 435.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID164600305
Molecular FormulaC20H18ClN9O
Molecular Weight435.88 g/mol
Exact Mass435.13
IUPAC NameN-[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
SMILES[H]/N=C/C=N\Nc1ncc(NC(=O)C2CC(C)(C)c3c2cnc2cc(C#N)nn32)cc1Cl
InChIInChI=1S/C20H18ClN9O/c1-20(2)7-13(14-10-24-16-6-11(8-23)29-30(16)17(14)20)19(31)27-12-5-15(21)18(25-9-12)28-26-4-3-22/h3-6,9-10,13,22H,7H2,1-2H3,(H,25,28)(H,27,31)/b22-3+,26-4-
InChIKeyOCGFXSFOYJFTEH-FADJPCANSA-N
XLogP3.10
TPSA144.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 53.10
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-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 with MolForge

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Related Compounds

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
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
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
(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
(5S)-N-[5-chloro-6-(triazol-2-yl)-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
CID 164600367
(5R)-11-chloro-N-(5-chloro-6-cyclopropyloxy-3-pyridinyl)-3,3-dimethyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
CID 164599989
(5S)-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
CID 164600597
(5R)-11-chloro-N-(5-chloro-6-pyrrolidin-1-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 164600331
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C/C=N\Nc1ncc(NC(=O)C2CC(C)(C)c3c2cnc2cc(C#N)nn32)cc1Cl.
What is the InChIKey of 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?
The InChIKey is OCGFXSFOYJFTEH-FADJPCANSA-N. The full InChI is InChI=1S/C20H18ClN9O/c1-20(2)7-13(14-10-24-16-6-11(8-23)29-30(16)17(14)20)19(31)27-12-5-15(21)18(25-9-12)28-26-4-3-22/h3-6,9-10,13,22H,7H2,1-2H3,(H,25,28)(H,27,31)/b22-3+,26-4-.
What are the key properties of 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?
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 has a molecular weight of 435.88 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164600305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).