tert-butyl 3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)indazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate;5-isocyano-2,6-dimethyl-4-[3-(2-morpholin-4-ylethylamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile

C74H91N19O7Si — CID 158681473

About tert-butyl 3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)indazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate;5-isocyano-2,6-dimethyl-4-[3-(2-morpholin-4-ylethylamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile

tert-butyl 3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)indazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate;5-isocyano-2,6-dimethyl-4-[3-(2-morpholin-4-ylethylamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile (PubChem CID 158681473) has the molecular formula C74H91N19O7Si and a molecular weight of 1386.75 g/mol. Its IUPAC name is tert-butyl 3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)indazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate;5-isocyano-2,6-dimethyl-4-[3-(2-morpholin-4-ylethylamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)indazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate;5-isocyano-2,6-dimethyl-4-[3-(2-morpholin-4-ylethylamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile
• PubChem CID: 158681473
• Molecular Formula: C74H91N19O7Si
• Molecular Weight: 1386.75 g/mol
• Exact Mass: 1385.71
• IUPAC Name: tert-butyl 3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)indazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate;5-isocyano-2,6-dimethyl-4-[3-(2-morpholin-4-ylethylamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile
• SMILES: [C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(NCCN3CCOCC3)c2c1.[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2c(c1)c(NCCO)nn2C(=O)OC(C)(C)C.[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2c(c1)c(NCCO[Si](C)(C)C(C)(C)C)nn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H40N6O3Si.C23H26N6O3.C22H25N7O/c1-18-22(17-30)24(25(31-9)19(2)33-18)20-12-13-23-21(16-20)26(34-35(23)27(36)38-28(3,4)5)32-14-15-37-39(10,11)29(6,7)8;1-13-17(12-24)19(20(25-6)14(2)27-13)15-7-8-18-16(11-15)21(26-9-10-30)28-29(18)22(31)32-23(3,4)5;1-14-18(13-23)20(21(24-3)15(2)26-14)16-4-5-19-17(12-16)22(28-27-19)25-6-7-29-8-10-30-11-9-29/h12-13,16,24,33H,14-15H2,1-8,10-11H3,(H,32,34);7-8,11,19,27,30H,9-10H2,1-5H3,(H,26,28);4-5,12,20,26H,6-11H2,1-2H3,(H2,25,27,28)
• InChIKey: IFELCJZPBQVPOU-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 315.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1386.75
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)indazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate;5-isocyano-2,6-dimethyl-4-[3-(2-morpholin-4-ylethylamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile?

The IUPAC name of tert-butyl 3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)indazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate;5-isocyano-2,6-dimethyl-4-[3-(2-morpholin-4-ylethylamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile (CID 158681473) is tert-butyl 3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)indazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate;5-isocyano-2,6-dimethyl-4-[3-(2-morpholin-4-ylethylamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile.

What is the SMILES notation for tert-butyl 3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)indazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate;5-isocyano-2,6-dimethyl-4-[3-(2-morpholin-4-ylethylamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile?

The canonical SMILES for tert-butyl 3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)indazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate;5-isocyano-2,6-dimethyl-4-[3-(2-morpholin-4-ylethylamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile is [C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2[nH]nc(NCCN3CCOCC3)c2c1.[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2c(c1)c(NCCO)nn2C(=O)OC(C)(C)C.[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2c(c1)c(NCCO[Si](C)(C)C(C)(C)C)nn2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)indazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate;5-isocyano-2,6-dimethyl-4-[3-(2-morpholin-4-ylethylamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile?

The InChIKey is IFELCJZPBQVPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O3Si.C23H26N6O3.C22H25N7O/c1-18-22(17-30)24(25(31-9)19(2)33-18)20-12-13-23-21(16-20)26(34-35(23)27(36)38-28(3,4)5)32-14-15-37-39(10,11)29(6,7)8;1-13-17(12-24)19(20(25-6)14(2)27-13)15-7-8-18-16(11-15)21(26-9-10-30)28-29(18)22(31)32-23(3,4)5;1-14-18(13-23)20(21(24-3)15(2)26-14)16-4-5-19-17(12-16)22(28-27-19)25-6-7-29-8-10-30-11-9-29/h12-13,16,24,33H,14-15H2,1-8,10-11H3,(H,32,34);7-8,11,19,27,30H,9-10H2,1-5H3,(H,26,28);4-5,12,20,26H,6-11H2,1-2H3,(H2,25,27,28).

What are the key properties of tert-butyl 3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)indazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate;5-isocyano-2,6-dimethyl-4-[3-(2-morpholin-4-ylethylamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile?

tert-butyl 3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)indazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate;5-isocyano-2,6-dimethyl-4-[3-(2-morpholin-4-ylethylamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile has a molecular weight of 1386.75 g/mol, XLogP of 13.69, 15 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)indazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-(2-hydroxyethylamino)indazole-1-carboxylate;5-isocyano-2,6-dimethyl-4-[3-(2-morpholin-4-ylethylamino)-1H-indazol-5-yl]-1,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 158681473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).