(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-phenylmethoxy-3-(propanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C45H56N6O6 — CID 20603052

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-phenylmethoxy-3-(propanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OCc4ccccc4)c(NC(=O)CC)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C45H56N6O6/c1-12-22-50(23-13-2)43(54)57-41-37(46-11)36(42(53)56-38-31(44(5,6)7)24-28(4)25-32(38)45(8,9)10)40-48-39(49-51(40)41)30-20-21-34(33(26-30)47-35(52)14-3)55-27-29-18-16-15-17-19-29/h12-13,15-21,26,28,31-32,38H,1-2,14,22-25,27H2,3-10H3,(H,47,52)(H,48,49)
InChIKeyCWDBYSOSVOODCT-UHFFFAOYSA-N
MW776.98 g/mol
LogP10.26
Rot. Bonds13

About (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-phenylmethoxy-3-(propanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-phenylmethoxy-3-(propanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20603052) has the molecular formula C45H56N6O6 and a molecular weight of 776.98 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-phenylmethoxy-3-(propanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-phenylmethoxy-3-(propanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20603052
Molecular FormulaC45H56N6O6
Molecular Weight776.98 g/mol
Exact Mass776.43
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-phenylmethoxy-3-(propanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OCc4ccccc4)c(NC(=O)CC)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C45H56N6O6/c1-12-22-50(23-13-2)43(54)57-41-37(46-11)36(42(53)56-38-31(44(5,6)7)24-28(4)25-32(38)45(8,9)10)40-48-39(49-51(40)41)30-20-21-34(33(26-30)47-35(52)14-3)55-27-29-18-16-15-17-19-29/h12-13,15-21,26,28,31-32,38H,1-2,14,22-25,27H2,3-10H3,(H,47,52)(H,48,49)
InChIKeyCWDBYSOSVOODCT-UHFFFAOYSA-N
XLogP10.26
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.98
LogP ≤ 510.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-phenylmethoxy-3-(propanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-phenylmethoxy-3-(propanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-phenylmethoxy-3-(propanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20603052) is (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-phenylmethoxy-3-(propanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-phenylmethoxy-3-(propanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-phenylmethoxy-3-(propanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C(C)(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3ccc(OCc4ccccc4)c(NC(=O)CC)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.
What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-phenylmethoxy-3-(propanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is CWDBYSOSVOODCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N6O6/c1-12-22-50(23-13-2)43(54)57-41-37(46-11)36(42(53)56-38-31(44(5,6)7)24-28(4)25-32(38)45(8,9)10)40-48-39(49-51(40)41)30-20-21-34(33(26-30)47-35(52)14-3)55-27-29-18-16-15-17-19-29/h12-13,15-21,26,28,31-32,38H,1-2,14,22-25,27H2,3-10H3,(H,47,52)(H,48,49).
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-phenylmethoxy-3-(propanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-phenylmethoxy-3-(propanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 776.98 g/mol, XLogP of 10.26, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-phenylmethoxy-3-(propanoylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20603052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).