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

C41H58N6O7 — CID 20603045

IUPAC[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-propan-2-yloxyphenyl]-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)C)c(NC(=O)C(C)(C)C)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C41H58N6O7/c1-23(2)52-29-15-14-25(22-28(29)43-37(49)41(10,11)12)33-44-34-30(31(42-13)35(47(34)45-33)54-38(50)46-16-18-51-19-17-46)36(48)53-32-26(39(4,5)6)20-24(3)21-27(32)40(7,8)9/h14-15,22-24,26-27,32H,16-21H2,1-12H3,(H,43,49)(H,44,45)
InChIKeyPTYWFGBLJYGSMW-UHFFFAOYSA-N
MW746.95 g/mol
LogP8.76
Rot. Bonds7

About [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-propan-2-yloxyphenyl]-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-propan-2-yloxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 20603045) has the molecular formula C41H58N6O7 and a molecular weight of 746.95 g/mol. Its IUPAC name is [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-propan-2-yloxyphenyl]-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-propan-2-yloxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
PubChem CID20603045
Molecular FormulaC41H58N6O7
Molecular Weight746.95 g/mol
Exact Mass746.44
IUPAC Name[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-propan-2-yloxyphenyl]-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)C)c(NC(=O)C(C)(C)C)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C41H58N6O7/c1-23(2)52-29-15-14-25(22-28(29)43-37(49)41(10,11)12)33-44-34-30(31(42-13)35(47(34)45-33)54-38(50)46-16-18-51-19-17-46)36(48)53-32-26(39(4,5)6)20-24(3)21-27(32)40(7,8)9/h14-15,22-24,26-27,32H,16-21H2,1-12H3,(H,43,49)(H,44,45)
InChIKeyPTYWFGBLJYGSMW-UHFFFAOYSA-N
XLogP8.76
TPSA140.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.95
LogP ≤ 58.76
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-propan-2-yloxyphenyl]-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-propan-2-yloxyphenyl]-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-propan-2-yloxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 20603045) is [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-propan-2-yloxyphenyl]-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-propan-2-yloxyphenyl]-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-propan-2-yloxyphenyl]-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)C)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-propan-2-yloxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The InChIKey is PTYWFGBLJYGSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N6O7/c1-23(2)52-29-15-14-25(22-28(29)43-37(49)41(10,11)12)33-44-34-30(31(42-13)35(47(34)45-33)54-38(50)46-16-18-51-19-17-46)36(48)53-32-26(39(4,5)6)20-24(3)21-27(32)40(7,8)9/h14-15,22-24,26-27,32H,16-21H2,1-12H3,(H,43,49)(H,44,45).
What are the key properties of [7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-2-[3-(2,2-dimethylpropanoylamino)-4-propan-2-yloxyphenyl]-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-propan-2-yloxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 746.95 g/mol, XLogP of 8.76, 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-propan-2-yloxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 20603045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).