[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C40H56N6O7 — CID 20603044

IUPAC[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OCC)c(NC(=O)C(C)(C)C)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C40H56N6O7/c1-13-51-28-15-14-24(22-27(28)42-36(48)40(9,10)11)32-43-33-29(30(41-12)34(46(33)44-32)53-37(49)45-16-18-50-19-17-45)35(47)52-31-25(38(3,4)5)20-23(2)21-26(31)39(6,7)8/h14-15,22-23,25-26,31H,13,16-21H2,1-11H3,(H,42,48)(H,43,44)
InChIKeyNLQFGURZRDADTH-UHFFFAOYSA-N
MW732.92 g/mol
LogP8.37
Rot. Bonds7

About [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 20603044) has the molecular formula C40H56N6O7 and a molecular weight of 732.92 g/mol. Its IUPAC name is [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
PubChem CID20603044
Molecular FormulaC40H56N6O7
Molecular Weight732.92 g/mol
Exact Mass732.42
IUPAC Name[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OCC)c(NC(=O)C(C)(C)C)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C40H56N6O7/c1-13-51-28-15-14-24(22-27(28)42-36(48)40(9,10)11)32-43-33-29(30(41-12)34(46(33)44-32)53-37(49)45-16-18-50-19-17-45)35(47)52-31-25(38(3,4)5)20-23(2)21-26(31)39(6,7)8/h14-15,22-23,25-26,31H,13,16-21H2,1-11H3,(H,42,48)(H,43,44)
InChIKeyNLQFGURZRDADTH-UHFFFAOYSA-N
XLogP8.37
TPSA140.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.92
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The IUPAC name of [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 20603044) is [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OCC)c(NC(=O)C(C)(C)C)c3)[nH]n2c1OC(=O)N1CCOCC1.
What is the InChIKey of [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The InChIKey is NLQFGURZRDADTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56N6O7/c1-13-51-28-15-14-24(22-27(28)42-36(48)40(9,10)11)32-43-33-29(30(41-12)34(46(33)44-32)53-37(49)45-16-18-50-19-17-45)35(47)52-31-25(38(3,4)5)20-23(2)21-26(31)39(6,7)8/h14-15,22-23,25-26,31H,13,16-21H2,1-11H3,(H,42,48)(H,43,44).
What are the key properties of [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 732.92 g/mol, XLogP of 8.37, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 20603044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).