(2,4,7-trimethylcycloheptyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenyl]methyl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C45H56F3N5O6 — CID 58805863

IUPAC(2,4,7-trimethylcycloheptyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenyl]methyl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(OCC)c(Cc4cc(C)ccc4OC(CCCCCCCC)C(=O)NC(=O)C(F)(F)F)c3)nc2c1C(=O)OC1C(C)CCC(C)CC1C
InChIInChI=1S/C45H56F3N5O6/c1-8-10-11-12-13-14-15-37(42(54)51-44(56)45(46,47)48)58-36-20-17-28(4)23-32(36)25-33-24-31(19-21-35(33)57-9-2)40-50-41-38(34(49-7)26-53(41)52-40)43(55)59-39-29(5)18-16-27(3)22-30(39)6/h17,19-21,23-24,26-27,29-30,37,39H,8-16,18,22,25H2,1-6H3,(H,50,52)(H,51,54,56)
InChIKeyFSMADQBPQYVLRR-UHFFFAOYSA-N
MW819.97 g/mol
LogP10.50
Rot. Bonds17

About (2,4,7-trimethylcycloheptyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenyl]methyl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,7-trimethylcycloheptyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenyl]methyl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 58805863) has the molecular formula C45H56F3N5O6 and a molecular weight of 819.97 g/mol. Its IUPAC name is (2,4,7-trimethylcycloheptyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenyl]methyl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,7-trimethylcycloheptyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenyl]methyl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID58805863
Molecular FormulaC45H56F3N5O6
Molecular Weight819.97 g/mol
Exact Mass819.42
IUPAC Name(2,4,7-trimethylcycloheptyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenyl]methyl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(OCC)c(Cc4cc(C)ccc4OC(CCCCCCCC)C(=O)NC(=O)C(F)(F)F)c3)nc2c1C(=O)OC1C(C)CCC(C)CC1C
InChIInChI=1S/C45H56F3N5O6/c1-8-10-11-12-13-14-15-37(42(54)51-44(56)45(46,47)48)58-36-20-17-28(4)23-32(36)25-33-24-31(19-21-35(33)57-9-2)40-50-41-38(34(49-7)26-53(41)52-40)43(55)59-39-29(5)18-16-27(3)22-30(39)6/h17,19-21,23-24,26-27,29-30,37,39H,8-16,18,22,25H2,1-6H3,(H,50,52)(H,51,54,56)
InChIKeyFSMADQBPQYVLRR-UHFFFAOYSA-N
XLogP10.50
TPSA128.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.97
LogP ≤ 510.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,4,7-trimethylcycloheptyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenyl]methyl]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 (2,4,7-trimethylcycloheptyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenyl]methyl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,7-trimethylcycloheptyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenyl]methyl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 58805863) is (2,4,7-trimethylcycloheptyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenyl]methyl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,7-trimethylcycloheptyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenyl]methyl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,7-trimethylcycloheptyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenyl]methyl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(OCC)c(Cc4cc(C)ccc4OC(CCCCCCCC)C(=O)NC(=O)C(F)(F)F)c3)nc2c1C(=O)OC1C(C)CCC(C)CC1C.
What is the InChIKey of (2,4,7-trimethylcycloheptyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenyl]methyl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is FSMADQBPQYVLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56F3N5O6/c1-8-10-11-12-13-14-15-37(42(54)51-44(56)45(46,47)48)58-36-20-17-28(4)23-32(36)25-33-24-31(19-21-35(33)57-9-2)40-50-41-38(34(49-7)26-53(41)52-40)43(55)59-39-29(5)18-16-27(3)22-30(39)6/h17,19-21,23-24,26-27,29-30,37,39H,8-16,18,22,25H2,1-6H3,(H,50,52)(H,51,54,56).
What are the key properties of (2,4,7-trimethylcycloheptyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenyl]methyl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,7-trimethylcycloheptyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenyl]methyl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 819.97 g/mol, XLogP of 10.50, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,7-trimethylcycloheptyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenyl]methyl]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 58805863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).