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

C42H60N6O8 — CID 20603043

IUPAC[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-(1-methoxypropan-2-yloxy)phenyl]-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(OC(C)COC)c(NC(=O)C(C)(C)C)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C42H60N6O8/c1-24-20-27(40(3,4)5)33(28(21-24)41(6,7)8)55-37(49)31-32(43-12)36(56-39(51)47-16-18-53-19-17-47)48-35(31)45-34(46-48)26-14-15-30(54-25(2)23-52-13)29(22-26)44-38(50)42(9,10)11/h14-15,22,24-25,27-28,33H,16-21,23H2,1-11,13H3,(H,44,50)(H,45,46)
InChIKeyUQHVVWXRBMVHIT-UHFFFAOYSA-N
MW776.98 g/mol
LogP8.39
Rot. Bonds9

About [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-(1-methoxypropan-2-yloxy)phenyl]-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-(1-methoxypropan-2-yloxy)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 20603043) has the molecular formula C42H60N6O8 and a molecular weight of 776.98 g/mol. Its IUPAC name is [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-(1-methoxypropan-2-yloxy)phenyl]-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-(1-methoxypropan-2-yloxy)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
PubChem CID20603043
Molecular FormulaC42H60N6O8
Molecular Weight776.98 g/mol
Exact Mass776.45
IUPAC Name[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-(1-methoxypropan-2-yloxy)phenyl]-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(OC(C)COC)c(NC(=O)C(C)(C)C)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C42H60N6O8/c1-24-20-27(40(3,4)5)33(28(21-24)41(6,7)8)55-37(49)31-32(43-12)36(56-39(51)47-16-18-53-19-17-47)48-35(31)45-34(46-48)26-14-15-30(54-25(2)23-52-13)29(22-26)44-38(50)42(9,10)11/h14-15,22,24-25,27-28,33H,16-21,23H2,1-11,13H3,(H,44,50)(H,45,46)
InChIKeyUQHVVWXRBMVHIT-UHFFFAOYSA-N
XLogP8.39
TPSA150.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(1-methoxypropan-2-yloxy)phenyl]-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-(1-methoxypropan-2-yloxy)phenyl]-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-(1-methoxypropan-2-yloxy)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 20603043) is [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-(1-methoxypropan-2-yloxy)phenyl]-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-(1-methoxypropan-2-yloxy)phenyl]-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-(1-methoxypropan-2-yloxy)phenyl]-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(OC(C)COC)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-(1-methoxypropan-2-yloxy)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The InChIKey is UQHVVWXRBMVHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N6O8/c1-24-20-27(40(3,4)5)33(28(21-24)41(6,7)8)55-37(49)31-32(43-12)36(56-39(51)47-16-18-53-19-17-47)48-35(31)45-34(46-48)26-14-15-30(54-25(2)23-52-13)29(22-26)44-38(50)42(9,10)11/h14-15,22,24-25,27-28,33H,16-21,23H2,1-11,13H3,(H,44,50)(H,45,46).
What are the key properties of [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-(1-methoxypropan-2-yloxy)phenyl]-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-(1-methoxypropan-2-yloxy)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 776.98 g/mol, XLogP of 8.39, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-(1-methoxypropan-2-yloxy)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 20603043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).