diphenoxymethylidenecyanamide;12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;[[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyrrolidin-1-ylmethylidene]cyanamide;pyrrolidine;hydrochloride

C53H62ClN15O2 — CID 159374937

IUPACdiphenoxymethylidenecyanamide;12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;[[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyrrolidin-1-ylmethylidene]cyanamide;pyrrolidine;hydrochloride
SMILESC1CCNC1.C[C@@H]1CCCC[C@@H]1c1ncc2cnc3[nH]ccc3n12.C[C@@H]1CCN(/C(=N/C#N)N2CCCC2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.Cl.N#CN=C(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H24N8.C15H18N4.C14H10N2O2.C4H9N.ClH/c1-14-5-9-27(20(25-13-21)26-7-2-3-8-26)12-16(14)19-24-11-15-10-23-18-17(28(15)19)4-6-22-18;1-10-4-2-3-5-12(10)15-18-9-11-8-17-14-13(19(11)15)6-7-16-14;15-11-16-14(17-12-7-3-1-4-8-12)18-13-9-5-2-6-10-13;1-2-4-5-3-1;/h4,6,10-11,14,16,22H,2-3,5,7-9,12H2,1H3;6-10,12,16H,2-5H2,1H3;1-10H;5H,1-4H2;1H/b25-20+;;;;/t14-,16+;10-,12+;;;/m11.../s1
InChIKeyYBPHVTLIUPGAPR-WDLKNPBWSA-N
MW976.63 g/mol
LogP9.85
Rot. Bonds4

About diphenoxymethylidenecyanamide;12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;[[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyrrolidin-1-ylmethylidene]cyanamide;pyrrolidine;hydrochloride

diphenoxymethylidenecyanamide;12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;[[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyrrolidin-1-ylmethylidene]cyanamide;pyrrolidine;hydrochloride (PubChem CID 159374937) has the molecular formula C53H62ClN15O2 and a molecular weight of 976.63 g/mol. Its IUPAC name is diphenoxymethylidenecyanamide;12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;[[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyrrolidin-1-ylmethylidene]cyanamide;pyrrolidine;hydrochloride.

Molecular Properties

Compound Namediphenoxymethylidenecyanamide;12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;[[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyrrolidin-1-ylmethylidene]cyanamide;pyrrolidine;hydrochloride
PubChem CID159374937
Molecular FormulaC53H62ClN15O2
Molecular Weight976.63 g/mol
Exact Mass975.49
IUPAC Namediphenoxymethylidenecyanamide;12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;[[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyrrolidin-1-ylmethylidene]cyanamide;pyrrolidine;hydrochloride
SMILESC1CCNC1.C[C@@H]1CCCC[C@@H]1c1ncc2cnc3[nH]ccc3n12.C[C@@H]1CCN(/C(=N/C#N)N2CCCC2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.Cl.N#CN=C(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C20H24N8.C15H18N4.C14H10N2O2.C4H9N.ClH/c1-14-5-9-27(20(25-13-21)26-7-2-3-8-26)12-16(14)19-24-11-15-10-23-18-17(28(15)19)4-6-22-18;1-10-4-2-3-5-12(10)15-18-9-11-8-17-14-13(19(11)15)6-7-16-14;15-11-16-14(17-12-7-3-1-4-8-12)18-13-9-5-2-6-10-13;1-2-4-5-3-1;/h4,6,10-11,14,16,22H,2-3,5,7-9,12H2,1H3;6-10,12,16H,2-5H2,1H3;1-10H;5H,1-4H2;1H/b25-20+;;;;/t14-,16+;10-,12+;;;/m11.../s1
InChIKeyYBPHVTLIUPGAPR-WDLKNPBWSA-N
XLogP9.85
TPSA201.23 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.63
LogP ≤ 59.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze diphenoxymethylidenecyanamide;12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;[[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyrrolidin-1-ylmethylidene]cyanamide;pyrrolidine;hydrochloride with MolForge

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Related Compounds

2-N-[4-(difluoromethoxy)phenyl]-6-(4,6-difluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;2-N-[4-(difluoromethoxy)phenyl]-6-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidine-2,4-diamine;6-(2-ethylbenzimidazol-1-yl)-5-fluoro-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;6-(2-ethyl-6-fluorobenzimidazol-1-yl)-5-fluoro-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-fluoro-6-(6-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;5-fluoro-6-(2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 157293772
2-chloro-N-[6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrazin-2-yl]pyrimidin-5-amine;N-[4-(difluoromethoxy)phenyl]-6-(5,6-difluoro-2-methylbenzimidazol-1-yl)pyrazin-2-amine;2-methoxy-N-[6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrazin-2-yl]pyrimidin-5-amine;6-(2-methylimidazo[1,2-a]pyridin-3-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;2-N-[4-(trifluoromethoxy)phenyl]-6-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyridine-2,4-diamine
CID 157493840
6-[4-(2-methoxyphenyl)piperazin-1-yl]-7H-purine;6-(4-pyridin-2-ylpiperazin-1-yl)-7H-purine;6-(4-pyrimidin-2-ylpiperazin-1-yl)-7H-purine;6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-7H-purine
CID 158302481
2-N-[4-(difluoromethoxy)phenyl]-6-(5,7-difluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;2-N-[4-(difluoromethoxy)phenyl]-6-(2,6-dimethylbenzimidazol-1-yl)pyrimidine-2,4-diamine;2-N-[4-(difluoromethoxy)phenyl]-6-(4-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-2,4-diamine;6-(2,6-dimethylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;6-(4-fluoro-2-methylbenzimidazol-1-yl)-2-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;6-[6-fluoro-2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 159869831
4-N-[4-(difluoromethoxy)phenyl]-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidine-4,6-diamine;2-[2-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;4-N-[4-(trifluoromethoxy)phenyl]-2-[2-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidine-4,6-diamine
CID 159911794
1-butyl-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;1-(4-methoxyphenyl)-3-(5-phenyl-1H-imidazol-2-yl)-9H-pyrido[3,4-b]indole;3-(5-phenyl-1H-imidazol-2-yl)-1-[2-(trifluoromethyl)phenyl]-9H-pyrido[3,4-b]indole
CID 161145266
4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(4-methoxyphenyl)piperidine-1-carboxamide;4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 161616756
9-cyclohexyl-N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
CID 117084703
N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-amine
CID 117091358
N-[3-[2-(dimethylamino)ethyl]phenyl]-4-[2-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-amine
CID 49834161
4-[5-[5-(3-phenoxypropyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]imidazo[1,2-c]pyrimidin-7-yl]-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 57832673
(3R,4R)-phenyl 3-(6H-imidazo[1,5-a]pyrrolo[2,3-e]pyrazin-1-yl)-4-methylpiperidine-1-carboxylate
CID 58557404

Frequently Asked Questions

What is the IUPAC name of diphenoxymethylidenecyanamide;12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;[[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyrrolidin-1-ylmethylidene]cyanamide;pyrrolidine;hydrochloride?
The IUPAC name of diphenoxymethylidenecyanamide;12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;[[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyrrolidin-1-ylmethylidene]cyanamide;pyrrolidine;hydrochloride (CID 159374937) is diphenoxymethylidenecyanamide;12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;[[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyrrolidin-1-ylmethylidene]cyanamide;pyrrolidine;hydrochloride.
What is the SMILES notation for diphenoxymethylidenecyanamide;12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;[[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyrrolidin-1-ylmethylidene]cyanamide;pyrrolidine;hydrochloride?
The canonical SMILES for diphenoxymethylidenecyanamide;12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;[[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyrrolidin-1-ylmethylidene]cyanamide;pyrrolidine;hydrochloride is C1CCNC1.C[C@@H]1CCCC[C@@H]1c1ncc2cnc3[nH]ccc3n12.C[C@@H]1CCN(/C(=N/C#N)N2CCCC2)C[C@@H]1c1ncc2cnc3[nH]ccc3n12.Cl.N#CN=C(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of diphenoxymethylidenecyanamide;12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;[[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyrrolidin-1-ylmethylidene]cyanamide;pyrrolidine;hydrochloride?
The InChIKey is YBPHVTLIUPGAPR-WDLKNPBWSA-N. The full InChI is InChI=1S/C20H24N8.C15H18N4.C14H10N2O2.C4H9N.ClH/c1-14-5-9-27(20(25-13-21)26-7-2-3-8-26)12-16(14)19-24-11-15-10-23-18-17(28(15)19)4-6-22-18;1-10-4-2-3-5-12(10)15-18-9-11-8-17-14-13(19(11)15)6-7-16-14;15-11-16-14(17-12-7-3-1-4-8-12)18-13-9-5-2-6-10-13;1-2-4-5-3-1;/h4,6,10-11,14,16,22H,2-3,5,7-9,12H2,1H3;6-10,12,16H,2-5H2,1H3;1-10H;5H,1-4H2;1H/b25-20+;;;;/t14-,16+;10-,12+;;;/m11.../s1.
What are the key properties of diphenoxymethylidenecyanamide;12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;[[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyrrolidin-1-ylmethylidene]cyanamide;pyrrolidine;hydrochloride?
diphenoxymethylidenecyanamide;12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;[[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyrrolidin-1-ylmethylidene]cyanamide;pyrrolidine;hydrochloride has a molecular weight of 976.63 g/mol, XLogP of 9.85, 4 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for diphenoxymethylidenecyanamide;12-[(1S,2R)-2-methylcyclohexyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;[[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyrrolidin-1-ylmethylidene]cyanamide;pyrrolidine;hydrochloride is sourced from PubChem (CID 159374937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).