(2,6-ditert-butyl-4-methylcyclohexyl) 5-(dimethylcarbamoyloxy)-6-isocyano-2-[4-methoxy-3-(tricyclo[5.3.1.04,9]undecane-9-carbonylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C44H60N6O6 — CID 20603073

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) 5-(dimethylcarbamoyloxy)-6-isocyano-2-[4-methoxy-3-(tricyclo[5.3.1.04,9]undecane-9-carbonylamino)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(OC)c(NC(=O)C45CC6CCC4CCC(C6)C5)c3)[nH]n2c1OC(=O)N(C)C
InChIInChI=1S/C44H60N6O6/c1-24-18-29(42(2,3)4)35(30(19-24)43(5,6)7)55-39(51)33-34(45-8)38(56-41(53)49(9)10)50-37(33)47-36(48-50)27-14-17-32(54-11)31(21-27)46-40(52)44-22-25-12-15-28(44)16-13-26(20-25)23-44/h14,17,21,24-26,28-30,35H,12-13,15-16,18-20,22-23H2,1-7,9-11H3,(H,46,52)(H,47,48)
InChIKeyAEZZQALMYMFGRX-UHFFFAOYSA-N
MW769.00 g/mol
LogP9.77
Rot. Bonds7

About (2,6-ditert-butyl-4-methylcyclohexyl) 5-(dimethylcarbamoyloxy)-6-isocyano-2-[4-methoxy-3-(tricyclo[5.3.1.04,9]undecane-9-carbonylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 5-(dimethylcarbamoyloxy)-6-isocyano-2-[4-methoxy-3-(tricyclo[5.3.1.04,9]undecane-9-carbonylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20603073) has the molecular formula C44H60N6O6 and a molecular weight of 769.00 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 5-(dimethylcarbamoyloxy)-6-isocyano-2-[4-methoxy-3-(tricyclo[5.3.1.04,9]undecane-9-carbonylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylcyclohexyl) 5-(dimethylcarbamoyloxy)-6-isocyano-2-[4-methoxy-3-(tricyclo[5.3.1.04,9]undecane-9-carbonylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20603073
Molecular FormulaC44H60N6O6
Molecular Weight769.00 g/mol
Exact Mass768.46
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) 5-(dimethylcarbamoyloxy)-6-isocyano-2-[4-methoxy-3-(tricyclo[5.3.1.04,9]undecane-9-carbonylamino)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(OC)c(NC(=O)C45CC6CCC4CCC(C6)C5)c3)[nH]n2c1OC(=O)N(C)C
InChIInChI=1S/C44H60N6O6/c1-24-18-29(42(2,3)4)35(30(19-24)43(5,6)7)55-39(51)33-34(45-8)38(56-41(53)49(9)10)50-37(33)47-36(48-50)27-14-17-32(54-11)31(21-27)46-40(52)44-22-25-12-15-28(44)16-13-26(20-25)23-44/h14,17,21,24-26,28-30,35H,12-13,15-16,18-20,22-23H2,1-7,9-11H3,(H,46,52)(H,47,48)
InChIKeyAEZZQALMYMFGRX-UHFFFAOYSA-N
XLogP9.77
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.00
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,6-ditert-butyl-4-methylcyclohexyl) 5-(dimethylcarbamoyloxy)-6-isocyano-2-[4-methoxy-3-(tricyclo[5.3.1.04,9]undecane-9-carbonylamino)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-(dimethylcarbamoyloxy)-6-isocyano-2-[4-methoxy-3-(tricyclo[5.3.1.04,9]undecane-9-carbonylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 5-(dimethylcarbamoyloxy)-6-isocyano-2-[4-methoxy-3-(tricyclo[5.3.1.04,9]undecane-9-carbonylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20603073) is (2,6-ditert-butyl-4-methylcyclohexyl) 5-(dimethylcarbamoyloxy)-6-isocyano-2-[4-methoxy-3-(tricyclo[5.3.1.04,9]undecane-9-carbonylamino)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-(dimethylcarbamoyloxy)-6-isocyano-2-[4-methoxy-3-(tricyclo[5.3.1.04,9]undecane-9-carbonylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 5-(dimethylcarbamoyloxy)-6-isocyano-2-[4-methoxy-3-(tricyclo[5.3.1.04,9]undecane-9-carbonylamino)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(OC)c(NC(=O)C45CC6CCC4CCC(C6)C5)c3)[nH]n2c1OC(=O)N(C)C.
What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 5-(dimethylcarbamoyloxy)-6-isocyano-2-[4-methoxy-3-(tricyclo[5.3.1.04,9]undecane-9-carbonylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is AEZZQALMYMFGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N6O6/c1-24-18-29(42(2,3)4)35(30(19-24)43(5,6)7)55-39(51)33-34(45-8)38(56-41(53)49(9)10)50-37(33)47-36(48-50)27-14-17-32(54-11)31(21-27)46-40(52)44-22-25-12-15-28(44)16-13-26(20-25)23-44/h14,17,21,24-26,28-30,35H,12-13,15-16,18-20,22-23H2,1-7,9-11H3,(H,46,52)(H,47,48).
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 5-(dimethylcarbamoyloxy)-6-isocyano-2-[4-methoxy-3-(tricyclo[5.3.1.04,9]undecane-9-carbonylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,6-ditert-butyl-4-methylcyclohexyl) 5-(dimethylcarbamoyloxy)-6-isocyano-2-[4-methoxy-3-(tricyclo[5.3.1.04,9]undecane-9-carbonylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 769.00 g/mol, XLogP of 9.77, 7 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-(dimethylcarbamoyloxy)-6-isocyano-2-[4-methoxy-3-(tricyclo[5.3.1.04,9]undecane-9-carbonylamino)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20603073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).