tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate

C23H26N6O3 — CID 91034471

IUPACtert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate
SMILESCC1=NC(C)=C(C#N)C(c2ccc3c(c2)c(NCCO)nn3C(=O)OC(C)(C)C)C1C#N
InChIInChI=1S/C23H26N6O3/c1-13-17(11-24)20(18(12-25)14(2)27-13)15-6-7-19-16(10-15)21(26-8-9-30)28-29(19)22(31)32-23(3,4)5/h6-7,10,17,20,30H,8-9H2,1-5H3,(H,26,28)
InChIKeyTZBRVQXCGZUWHB-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.72
Rot. Bonds4

About tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate

tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate (PubChem CID 91034471) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate
PubChem CID91034471
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Nametert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate
SMILESCC1=NC(C)=C(C#N)C(c2ccc3c(c2)c(NCCO)nn3C(=O)OC(C)(C)C)C1C#N
InChIInChI=1S/C23H26N6O3/c1-13-17(11-24)20(18(12-25)14(2)27-13)15-6-7-19-16(10-15)21(26-8-9-30)28-29(19)22(31)32-23(3,4)5/h6-7,10,17,20,30H,8-9H2,1-5H3,(H,26,28)
InChIKeyTZBRVQXCGZUWHB-UHFFFAOYSA-N
XLogP3.72
TPSA136.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate (CID 91034471) is tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate is CC1=NC(C)=C(C#N)C(c2ccc3c(c2)c(NCCO)nn3C(=O)OC(C)(C)C)C1C#N.
What is the InChIKey of tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate?
The InChIKey is TZBRVQXCGZUWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-13-17(11-24)20(18(12-25)14(2)27-13)15-6-7-19-16(10-15)21(26-8-9-30)28-29(19)22(31)32-23(3,4)5/h6-7,10,17,20,30H,8-9H2,1-5H3,(H,26,28).
What are the key properties of tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate?
tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate has a molecular weight of 434.50 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3,5-dicyano-2,6-dimethyl-3,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate is sourced from PubChem (CID 91034471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).