(2,4,6-trimethylcyclohexyl) 2-[3-[[3,5-bis(methanesulfonamido)phenoxy]methylamino]-4-[methyl(pyrrolidin-1-yl)amino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C36H47N9O7S2 — CID 18341210

IUPAC(2,4,6-trimethylcyclohexyl) 2-[3-[[3,5-bis(methanesulfonamido)phenoxy]methylamino]-4-[methyl(pyrrolidin-1-yl)amino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(N(C)N4CCCC4)c(NCOc4cc(NS(C)(=O)=O)cc(NS(C)(=O)=O)c4)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C36H47N9O7S2/c1-22-14-23(2)33(24(3)15-22)52-36(46)32-30(37-4)20-45-35(32)39-34(40-45)25-10-11-31(43(5)44-12-8-9-13-44)29(16-25)38-21-51-28-18-26(41-53(6,47)48)17-27(19-28)42-54(7,49)50/h10-11,16-20,22-24,33,38,41-42H,8-9,12-15,21H2,1-3,5-7H3,(H,39,40)
InChIKeyZSEXPCSQNGITEW-UHFFFAOYSA-N
MW781.96 g/mol
LogP5.75
Rot. Bonds13

About (2,4,6-trimethylcyclohexyl) 2-[3-[[3,5-bis(methanesulfonamido)phenoxy]methylamino]-4-[methyl(pyrrolidin-1-yl)amino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 2-[3-[[3,5-bis(methanesulfonamido)phenoxy]methylamino]-4-[methyl(pyrrolidin-1-yl)amino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 18341210) has the molecular formula C36H47N9O7S2 and a molecular weight of 781.96 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-[3-[[3,5-bis(methanesulfonamido)phenoxy]methylamino]-4-[methyl(pyrrolidin-1-yl)amino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 2-[3-[[3,5-bis(methanesulfonamido)phenoxy]methylamino]-4-[methyl(pyrrolidin-1-yl)amino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID18341210
Molecular FormulaC36H47N9O7S2
Molecular Weight781.96 g/mol
Exact Mass781.30
IUPAC Name(2,4,6-trimethylcyclohexyl) 2-[3-[[3,5-bis(methanesulfonamido)phenoxy]methylamino]-4-[methyl(pyrrolidin-1-yl)amino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1cn2[nH]c(-c3ccc(N(C)N4CCCC4)c(NCOc4cc(NS(C)(=O)=O)cc(NS(C)(=O)=O)c4)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C
InChIInChI=1S/C36H47N9O7S2/c1-22-14-23(2)33(24(3)15-22)52-36(46)32-30(37-4)20-45-35(32)39-34(40-45)25-10-11-31(43(5)44-12-8-9-13-44)29(16-25)38-21-51-28-18-26(41-53(6,47)48)17-27(19-28)42-54(7,49)50/h10-11,16-20,22-24,33,38,41-42H,8-9,12-15,21H2,1-3,5-7H3,(H,39,40)
InChIKeyZSEXPCSQNGITEW-UHFFFAOYSA-N
XLogP5.75
TPSA183.83 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.96
LogP ≤ 55.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2,4,6-trimethylcyclohexyl) 2-[3-[[3,5-bis(methanesulfonamido)phenoxy]methylamino]-4-[methyl(pyrrolidin-1-yl)amino]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-[[3,5-bis(methanesulfonamido)phenoxy]methylamino]-4-[methyl(pyrrolidin-1-yl)amino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-[3-[[3,5-bis(methanesulfonamido)phenoxy]methylamino]-4-[methyl(pyrrolidin-1-yl)amino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 18341210) is (2,4,6-trimethylcyclohexyl) 2-[3-[[3,5-bis(methanesulfonamido)phenoxy]methylamino]-4-[methyl(pyrrolidin-1-yl)amino]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-[[3,5-bis(methanesulfonamido)phenoxy]methylamino]-4-[methyl(pyrrolidin-1-yl)amino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-[3-[[3,5-bis(methanesulfonamido)phenoxy]methylamino]-4-[methyl(pyrrolidin-1-yl)amino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(N(C)N4CCCC4)c(NCOc4cc(NS(C)(=O)=O)cc(NS(C)(=O)=O)c4)c3)nc2c1C(=O)OC1C(C)CC(C)CC1C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-[3-[[3,5-bis(methanesulfonamido)phenoxy]methylamino]-4-[methyl(pyrrolidin-1-yl)amino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is ZSEXPCSQNGITEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N9O7S2/c1-22-14-23(2)33(24(3)15-22)52-36(46)32-30(37-4)20-45-35(32)39-34(40-45)25-10-11-31(43(5)44-12-8-9-13-44)29(16-25)38-21-51-28-18-26(41-53(6,47)48)17-27(19-28)42-54(7,49)50/h10-11,16-20,22-24,33,38,41-42H,8-9,12-15,21H2,1-3,5-7H3,(H,39,40).
What are the key properties of (2,4,6-trimethylcyclohexyl) 2-[3-[[3,5-bis(methanesulfonamido)phenoxy]methylamino]-4-[methyl(pyrrolidin-1-yl)amino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 2-[3-[[3,5-bis(methanesulfonamido)phenoxy]methylamino]-4-[methyl(pyrrolidin-1-yl)amino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 781.96 g/mol, XLogP of 5.75, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 2-[3-[[3,5-bis(methanesulfonamido)phenoxy]methylamino]-4-[methyl(pyrrolidin-1-yl)amino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 18341210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).