(2E)-1-[4-(2-cyclopropylethynyl)-7-methyl-2,3-dihydroindol-1-yl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropan-1-one;N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]-N,2-dimethyl-6-oxopyridine-3-carboxamide;ethane

C50H61N7O6 — CID 170762821

IUPAC(2E)-1-[4-(2-cyclopropylethynyl)-7-methyl-2,3-dihydroindol-1-yl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropan-1-one;N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]-N,2-dimethyl-6-oxopyridine-3-carboxamide;ethane
SMILESCC.Cc1ccc(C#CC2CC2)c2c1N(C(=O)C(/C=N/CC1OCC3(CC3)CO1)=N/N)CC2.Cc1ccc(C#CC2CC2)cc1N(C)C(=O)c1ccc(=O)n(CC(=O)N(C)C)c1C
InChIInChI=1S/C24H28N4O3.C24H27N3O3.C2H6/c1-16-2-6-18(7-5-17-3-4-17)19-8-11-28(22(16)19)23(29)20(27-25)12-26-13-21-30-14-24(9-10-24)15-31-21;1-16-6-7-19(11-10-18-8-9-18)14-21(16)26(5)24(30)20-12-13-22(28)27(17(20)2)15-23(29)25(3)4;1-2/h2,6,12,17,21H,3-4,8-11,13-15,25H2,1H3;6-7,12-14,18H,8-9,15H2,1-5H3;1-2H3/b26-12+,27-20+;;
InChIKeyBDWUOULRRRVURE-LIEMRJERSA-N
MW856.08 g/mol
LogP5.80
Rot. Bonds8

About (2E)-1-[4-(2-cyclopropylethynyl)-7-methyl-2,3-dihydroindol-1-yl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropan-1-one;N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]-N,2-dimethyl-6-oxopyridine-3-carboxamide;ethane

(2E)-1-[4-(2-cyclopropylethynyl)-7-methyl-2,3-dihydroindol-1-yl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropan-1-one;N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]-N,2-dimethyl-6-oxopyridine-3-carboxamide;ethane (PubChem CID 170762821) has the molecular formula C50H61N7O6 and a molecular weight of 856.08 g/mol. Its IUPAC name is (2E)-1-[4-(2-cyclopropylethynyl)-7-methyl-2,3-dihydroindol-1-yl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropan-1-one;N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]-N,2-dimethyl-6-oxopyridine-3-carboxamide;ethane.

Molecular Properties

Compound Name(2E)-1-[4-(2-cyclopropylethynyl)-7-methyl-2,3-dihydroindol-1-yl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropan-1-one;N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]-N,2-dimethyl-6-oxopyridine-3-carboxamide;ethane
PubChem CID170762821
Molecular FormulaC50H61N7O6
Molecular Weight856.08 g/mol
Exact Mass855.47
IUPAC Name(2E)-1-[4-(2-cyclopropylethynyl)-7-methyl-2,3-dihydroindol-1-yl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropan-1-one;N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]-N,2-dimethyl-6-oxopyridine-3-carboxamide;ethane
SMILESCC.Cc1ccc(C#CC2CC2)c2c1N(C(=O)C(/C=N/CC1OCC3(CC3)CO1)=N/N)CC2.Cc1ccc(C#CC2CC2)cc1N(C)C(=O)c1ccc(=O)n(CC(=O)N(C)C)c1C
InChIInChI=1S/C24H28N4O3.C24H27N3O3.C2H6/c1-16-2-6-18(7-5-17-3-4-17)19-8-11-28(22(16)19)23(29)20(27-25)12-26-13-21-30-14-24(9-10-24)15-31-21;1-16-6-7-19(11-10-18-8-9-18)14-21(16)26(5)24(30)20-12-13-22(28)27(17(20)2)15-23(29)25(3)4;1-2/h2,6,12,17,21H,3-4,8-11,13-15,25H2,1H3;6-7,12-14,18H,8-9,15H2,1-5H3;1-2H3/b26-12+,27-20+;;
InChIKeyBDWUOULRRRVURE-LIEMRJERSA-N
XLogP5.80
TPSA152.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.08
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2E)-1-[4-(2-cyclopropylethynyl)-7-methyl-2,3-dihydroindol-1-yl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropan-1-one;N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]-N,2-dimethyl-6-oxopyridine-3-carboxamide;ethane with MolForge

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Related Compounds

(2E)-N-[5-(2-cyclopropylethynyl)-2-(dimethylamino)phenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidene-N-methylpropanamide
CID 170762815
N-cyclopropyl-N-[5-(2-cyclopropylethynyl)-2-fluorophenyl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropanamide
CID 174289231
N'-amino-2-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-N-methyl-N-(2-methyl-5-prop-1-ynylphenyl)ethanimidamide
CID 164857539
N-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 170762819
N-[4-(2-cyclopropylethynyl)-2-hydroxyphenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 174288827
N-[2-cyclopropyl-5-(2-cyclopropylethynyl)phenyl]-1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)-N-methyltriazole-4-carboxamide
CID 170762778
N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[3-(dimethylamino)-3-oxopropyl]-N-methyltriazole-4-carboxamide
CID 170762692
N'-amino-N-[4-(2-cyclopropylethynyl)phenyl]-2-[(5,5-dimethyl-1,3-dioxan-2-yl)methylimino]-N-methylethanimidamide
CID 170762740
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-N-[(5,5-dimethyloxolan-2-yl)methyl]-2-hydrazinylideneethanimine
CID 164856690
5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline
CID 170762689
(2Z)-2-[4-(2-cyclopropylethynyl)-2-methylphenyl]-2-hydrazinylidene-N-[(1-methylpiperidin-2-yl)methyl]ethanimine
CID 164856823
(2Z)-2-[4-(2-cyclopropylethynyl)-2-(3,3-dimethylazetidin-1-yl)phenyl]-2-hydrazinylidene-N-(oxan-2-ylmethyl)ethanimine
CID 164857594

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[4-(2-cyclopropylethynyl)-7-methyl-2,3-dihydroindol-1-yl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropan-1-one;N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]-N,2-dimethyl-6-oxopyridine-3-carboxamide;ethane?
The IUPAC name of (2E)-1-[4-(2-cyclopropylethynyl)-7-methyl-2,3-dihydroindol-1-yl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropan-1-one;N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]-N,2-dimethyl-6-oxopyridine-3-carboxamide;ethane (CID 170762821) is (2E)-1-[4-(2-cyclopropylethynyl)-7-methyl-2,3-dihydroindol-1-yl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropan-1-one;N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]-N,2-dimethyl-6-oxopyridine-3-carboxamide;ethane.
What is the SMILES notation for (2E)-1-[4-(2-cyclopropylethynyl)-7-methyl-2,3-dihydroindol-1-yl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropan-1-one;N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]-N,2-dimethyl-6-oxopyridine-3-carboxamide;ethane?
The canonical SMILES for (2E)-1-[4-(2-cyclopropylethynyl)-7-methyl-2,3-dihydroindol-1-yl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropan-1-one;N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]-N,2-dimethyl-6-oxopyridine-3-carboxamide;ethane is CC.Cc1ccc(C#CC2CC2)c2c1N(C(=O)C(/C=N/CC1OCC3(CC3)CO1)=N/N)CC2.Cc1ccc(C#CC2CC2)cc1N(C)C(=O)c1ccc(=O)n(CC(=O)N(C)C)c1C.
What is the InChIKey of (2E)-1-[4-(2-cyclopropylethynyl)-7-methyl-2,3-dihydroindol-1-yl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropan-1-one;N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]-N,2-dimethyl-6-oxopyridine-3-carboxamide;ethane?
The InChIKey is BDWUOULRRRVURE-LIEMRJERSA-N. The full InChI is InChI=1S/C24H28N4O3.C24H27N3O3.C2H6/c1-16-2-6-18(7-5-17-3-4-17)19-8-11-28(22(16)19)23(29)20(27-25)12-26-13-21-30-14-24(9-10-24)15-31-21;1-16-6-7-19(11-10-18-8-9-18)14-21(16)26(5)24(30)20-12-13-22(28)27(17(20)2)15-23(29)25(3)4;1-2/h2,6,12,17,21H,3-4,8-11,13-15,25H2,1H3;6-7,12-14,18H,8-9,15H2,1-5H3;1-2H3/b26-12+,27-20+;;.
What are the key properties of (2E)-1-[4-(2-cyclopropylethynyl)-7-methyl-2,3-dihydroindol-1-yl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropan-1-one;N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]-N,2-dimethyl-6-oxopyridine-3-carboxamide;ethane?
(2E)-1-[4-(2-cyclopropylethynyl)-7-methyl-2,3-dihydroindol-1-yl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropan-1-one;N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]-N,2-dimethyl-6-oxopyridine-3-carboxamide;ethane has a molecular weight of 856.08 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-[4-(2-cyclopropylethynyl)-7-methyl-2,3-dihydroindol-1-yl]-3-(5,7-dioxaspiro[2.5]octan-6-ylmethylimino)-2-hydrazinylidenepropan-1-one;N-[5-(2-cyclopropylethynyl)-2-methylphenyl]-1-[2-(dimethylamino)-2-oxoethyl]-N,2-dimethyl-6-oxopyridine-3-carboxamide;ethane is sourced from PubChem (CID 170762821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).