(2,4,6-trimethylcyclohexyl) 2-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C42H55N5O4 — CID 59066880

IUPAC(2,4,6-trimethylcyclohexyl) 2-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3cccc(NC(=O)C(CC)Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C42H55N5O4/c1-12-33(50-34-19-18-29(41(7,8)13-2)23-31(34)42(9,10)14-3)39(48)44-30-17-15-16-28(22-30)37-45-38-35(32(43-11)24-47(38)46-37)40(49)51-36-26(5)20-25(4)21-27(36)6/h15-19,22-27,33,36H,12-14,20-21H2,1-10H3,(H,44,48)(H,45,46)
InChIKeyUXWBYENBGKBWPS-UHFFFAOYSA-N
MW693.93 g/mol
LogP10.28
Rot. Bonds12

About (2,4,6-trimethylcyclohexyl) 2-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 59066880) has the molecular formula C42H55N5O4 and a molecular weight of 693.93 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID59066880
Molecular FormulaC42H55N5O4
Molecular Weight693.93 g/mol
Exact Mass693.43
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3cccc(NC(=O)C(CC)Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C42H55N5O4/c1-12-33(50-34-19-18-29(41(7,8)13-2)23-31(34)42(9,10)14-3)39(48)44-30-17-15-16-28(22-30)37-45-38-35(32(43-11)24-47(38)46-37)40(49)51-36-26(5)20-25(4)21-27(36)6/h15-19,22-27,33,36H,12-14,20-21H2,1-10H3,(H,44,48)(H,45,46)
InChIKeyUXWBYENBGKBWPS-UHFFFAOYSA-N
XLogP10.28
TPSA102.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.93
LogP ≤ 510.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 2-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-6-isocyano-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 (2,4,6-trimethylcyclohexyl) 2-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 59066880) is (2,4,6-trimethylcyclohexyl) 2-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3cccc(NC(=O)C(CC)Oc4ccc(C(C)(C)CC)cc4C(C)(C)CC)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is UXWBYENBGKBWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55N5O4/c1-12-33(50-34-19-18-29(41(7,8)13-2)23-31(34)42(9,10)14-3)39(48)44-30-17-15-16-28(22-30)37-45-38-35(32(43-11)24-47(38)46-37)40(49)51-36-26(5)20-25(4)21-27(36)6/h15-19,22-27,33,36H,12-14,20-21H2,1-10H3,(H,44,48)(H,45,46).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 693.93 g/mol, XLogP of 10.28, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 59066880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).