(2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-amino-4-(3-ethoxycarbonylpiperidin-1-yl)phenyl]-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C36H50N6O4 — CID 11643084

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-amino-4-(3-ethoxycarbonylpiperidin-1-yl)phenyl]-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCCOC(=O)C1CCCN(c2ccc(-c3nc4c(C(=O)OC5C(C(C)(C)C)CC(C)CC5C(C)(C)C)c(C#N)cn4[nH]3)cc2N)C1
InChIInChI=1S/C36H50N6O4/c1-9-45-33(43)23-11-10-14-41(19-23)28-13-12-22(17-27(28)38)31-39-32-29(24(18-37)20-42(32)40-31)34(44)46-30-25(35(3,4)5)15-21(2)16-26(30)36(6,7)8/h12-13,17,20-21,23,25-26,30H,9-11,14-16,19,38H2,1-8H3,(H,39,40)
InChIKeySNUPIDSFIRXIEK-UHFFFAOYSA-N
MW630.83 g/mol
LogP6.84
Rot. Bonds6

About (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-amino-4-(3-ethoxycarbonylpiperidin-1-yl)phenyl]-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-amino-4-(3-ethoxycarbonylpiperidin-1-yl)phenyl]-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 11643084) has the molecular formula C36H50N6O4 and a molecular weight of 630.83 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-amino-4-(3-ethoxycarbonylpiperidin-1-yl)phenyl]-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-amino-4-(3-ethoxycarbonylpiperidin-1-yl)phenyl]-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID11643084
Molecular FormulaC36H50N6O4
Molecular Weight630.83 g/mol
Exact Mass630.39
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-amino-4-(3-ethoxycarbonylpiperidin-1-yl)phenyl]-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESCCOC(=O)C1CCCN(c2ccc(-c3nc4c(C(=O)OC5C(C(C)(C)C)CC(C)CC5C(C)(C)C)c(C#N)cn4[nH]3)cc2N)C1
InChIInChI=1S/C36H50N6O4/c1-9-45-33(43)23-11-10-14-41(19-23)28-13-12-22(17-27(28)38)31-39-32-29(24(18-37)20-42(32)40-31)34(44)46-30-25(35(3,4)5)15-21(2)16-26(30)36(6,7)8/h12-13,17,20-21,23,25-26,30H,9-11,14-16,19,38H2,1-8H3,(H,39,40)
InChIKeySNUPIDSFIRXIEK-UHFFFAOYSA-N
XLogP6.84
TPSA138.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-amino-4-(3-ethoxycarbonylpiperidin-1-yl)phenyl]-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-amino-4-(3-ethoxycarbonylpiperidin-1-yl)phenyl]-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 11643084) is (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-amino-4-(3-ethoxycarbonylpiperidin-1-yl)phenyl]-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-amino-4-(3-ethoxycarbonylpiperidin-1-yl)phenyl]-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-amino-4-(3-ethoxycarbonylpiperidin-1-yl)phenyl]-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is CCOC(=O)C1CCCN(c2ccc(-c3nc4c(C(=O)OC5C(C(C)(C)C)CC(C)CC5C(C)(C)C)c(C#N)cn4[nH]3)cc2N)C1.
What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-amino-4-(3-ethoxycarbonylpiperidin-1-yl)phenyl]-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is SNUPIDSFIRXIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N6O4/c1-9-45-33(43)23-11-10-14-41(19-23)28-13-12-22(17-27(28)38)31-39-32-29(24(18-37)20-42(32)40-31)34(44)46-30-25(35(3,4)5)15-21(2)16-26(30)36(6,7)8/h12-13,17,20-21,23,25-26,30H,9-11,14-16,19,38H2,1-8H3,(H,39,40).
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-amino-4-(3-ethoxycarbonylpiperidin-1-yl)phenyl]-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-amino-4-(3-ethoxycarbonylpiperidin-1-yl)phenyl]-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 630.83 g/mol, XLogP of 6.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylcyclohexyl) 2-[3-amino-4-(3-ethoxycarbonylpiperidin-1-yl)phenyl]-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 11643084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).