tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-methylindazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-1,2,6-trimethyl-4H-pyridin-4-yl)-3-methylindazole-1-carboxylate

C45H48N10O4 — CID 162089630

IUPACtert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-methylindazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-1,2,6-trimethyl-4H-pyridin-4-yl)-3-methylindazole-1-carboxylate
SMILES[C-]#[N+]C1=C(C)N(C)C(C)=C(C#N)C1c1ccc2c(c1)c(C)nn2C(=O)OC(C)(C)C.[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2c(c1)c(C)nn2C(=O)OC(C)(C)C
InChIInChI=1S/C23H25N5O2.C22H23N5O2/c1-13-17-11-16(9-10-19(17)28(26-13)22(29)30-23(4,5)6)20-18(12-24)14(2)27(8)15(3)21(20)25-7;1-12-17(11-23)19(20(24-7)14(3)25-12)15-8-9-18-16(10-15)13(2)26-27(18)21(28)29-22(4,5)6/h9-11,20H,1-6,8H3;8-10,19,25H,1-6H3
InChIKeyZDKTXEMITYKPSD-UHFFFAOYSA-N
MW792.94 g/mol
LogP9.87
Rot. Bonds2

About tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-methylindazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-1,2,6-trimethyl-4H-pyridin-4-yl)-3-methylindazole-1-carboxylate

tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-methylindazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-1,2,6-trimethyl-4H-pyridin-4-yl)-3-methylindazole-1-carboxylate (PubChem CID 162089630) has the molecular formula C45H48N10O4 and a molecular weight of 792.94 g/mol. Its IUPAC name is tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-methylindazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-1,2,6-trimethyl-4H-pyridin-4-yl)-3-methylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-methylindazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-1,2,6-trimethyl-4H-pyridin-4-yl)-3-methylindazole-1-carboxylate
PubChem CID162089630
Molecular FormulaC45H48N10O4
Molecular Weight792.94 g/mol
Exact Mass792.39
IUPAC Nametert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-methylindazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-1,2,6-trimethyl-4H-pyridin-4-yl)-3-methylindazole-1-carboxylate
SMILES[C-]#[N+]C1=C(C)N(C)C(C)=C(C#N)C1c1ccc2c(c1)c(C)nn2C(=O)OC(C)(C)C.[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2c(c1)c(C)nn2C(=O)OC(C)(C)C
InChIInChI=1S/C23H25N5O2.C22H23N5O2/c1-13-17-11-16(9-10-19(17)28(26-13)22(29)30-23(4,5)6)20-18(12-24)14(2)27(8)15(3)21(20)25-7;1-12-17(11-23)19(20(24-7)14(3)25-12)15-8-9-18-16(10-15)13(2)26-27(18)21(28)29-22(4,5)6/h9-11,20H,1-6,8H3;8-10,19,25H,1-6H3
InChIKeyZDKTXEMITYKPSD-UHFFFAOYSA-N
XLogP9.87
TPSA159.81 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.94
LogP ≤ 59.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-methylindazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-1,2,6-trimethyl-4H-pyridin-4-yl)-3-methylindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-methylindazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-1,2,6-trimethyl-4H-pyridin-4-yl)-3-methylindazole-1-carboxylate (CID 162089630) is tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-methylindazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-1,2,6-trimethyl-4H-pyridin-4-yl)-3-methylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-methylindazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-1,2,6-trimethyl-4H-pyridin-4-yl)-3-methylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-methylindazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-1,2,6-trimethyl-4H-pyridin-4-yl)-3-methylindazole-1-carboxylate is [C-]#[N+]C1=C(C)N(C)C(C)=C(C#N)C1c1ccc2c(c1)c(C)nn2C(=O)OC(C)(C)C.[C-]#[N+]C1=C(C)NC(C)=C(C#N)C1c1ccc2c(c1)c(C)nn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-methylindazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-1,2,6-trimethyl-4H-pyridin-4-yl)-3-methylindazole-1-carboxylate?
The InChIKey is ZDKTXEMITYKPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2.C22H23N5O2/c1-13-17-11-16(9-10-19(17)28(26-13)22(29)30-23(4,5)6)20-18(12-24)14(2)27(8)15(3)21(20)25-7;1-12-17(11-23)19(20(24-7)14(3)25-12)15-8-9-18-16(10-15)13(2)26-27(18)21(28)29-22(4,5)6/h9-11,20H,1-6,8H3;8-10,19,25H,1-6H3.
What are the key properties of tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-methylindazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-1,2,6-trimethyl-4H-pyridin-4-yl)-3-methylindazole-1-carboxylate?
tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-methylindazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-1,2,6-trimethyl-4H-pyridin-4-yl)-3-methylindazole-1-carboxylate has a molecular weight of 792.94 g/mol, XLogP of 9.87, 2 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-cyano-5-isocyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)-3-methylindazole-1-carboxylate;tert-butyl 5-(3-cyano-5-isocyano-1,2,6-trimethyl-4H-pyridin-4-yl)-3-methylindazole-1-carboxylate is sourced from PubChem (CID 162089630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).