(2,4,6-trimethylcyclohexyl) 3-[5-[ethyl-[2-(methanesulfonamido)ethyl]amino]pyrimidin-2-yl]-6'-isocyano-2'-(2-methylphenyl)-4-oxospiro[5H-1,3,5-benzoxadiazepine-2,5'-pyrrolo[1,2-b][1,2,4]triazole]-7'-carboxylate

C39H44N10O6S — CID 22090062

IUPAC(2,4,6-trimethylcyclohexyl) 3-[5-[ethyl-[2-(methanesulfonamido)ethyl]amino]pyrimidin-2-yl]-6'-isocyano-2'-(2-methylphenyl)-4-oxospiro[5H-1,3,5-benzoxadiazepine-2,5'-pyrrolo[1,2-b][1,2,4]triazole]-7'-carboxylate
SMILES[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3C)nn2C12Oc1ccccc1NC(=O)N2c1ncc(N(CC)CCNS(C)(=O)=O)cn1
InChIInChI=1S/C39H44N10O6S/c1-8-47(18-17-43-56(7,52)53)27-21-41-37(42-22-27)48-38(51)44-29-15-11-12-16-30(29)55-39(48)33(40-6)31(36(50)54-32-25(4)19-23(2)20-26(32)5)35-45-34(46-49(35)39)28-14-10-9-13-24(28)3/h9-16,21-23,25-26,32,43H,8,17-20H2,1-5,7H3,(H,44,51)
InChIKeyJRKOPBNJUKLAEI-UHFFFAOYSA-N
MW780.91 g/mol
LogP5.42
Rot. Bonds10

About (2,4,6-trimethylcyclohexyl) 3-[5-[ethyl-[2-(methanesulfonamido)ethyl]amino]pyrimidin-2-yl]-6'-isocyano-2'-(2-methylphenyl)-4-oxospiro[5H-1,3,5-benzoxadiazepine-2,5'-pyrrolo[1,2-b][1,2,4]triazole]-7'-carboxylate

(2,4,6-trimethylcyclohexyl) 3-[5-[ethyl-[2-(methanesulfonamido)ethyl]amino]pyrimidin-2-yl]-6'-isocyano-2'-(2-methylphenyl)-4-oxospiro[5H-1,3,5-benzoxadiazepine-2,5'-pyrrolo[1,2-b][1,2,4]triazole]-7'-carboxylate (PubChem CID 22090062) has the molecular formula C39H44N10O6S and a molecular weight of 780.91 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 3-[5-[ethyl-[2-(methanesulfonamido)ethyl]amino]pyrimidin-2-yl]-6'-isocyano-2'-(2-methylphenyl)-4-oxospiro[5H-1,3,5-benzoxadiazepine-2,5'-pyrrolo[1,2-b][1,2,4]triazole]-7'-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 3-[5-[ethyl-[2-(methanesulfonamido)ethyl]amino]pyrimidin-2-yl]-6'-isocyano-2'-(2-methylphenyl)-4-oxospiro[5H-1,3,5-benzoxadiazepine-2,5'-pyrrolo[1,2-b][1,2,4]triazole]-7'-carboxylate
PubChem CID22090062
Molecular FormulaC39H44N10O6S
Molecular Weight780.91 g/mol
Exact Mass780.32
IUPAC Name(2,4,6-trimethylcyclohexyl) 3-[5-[ethyl-[2-(methanesulfonamido)ethyl]amino]pyrimidin-2-yl]-6'-isocyano-2'-(2-methylphenyl)-4-oxospiro[5H-1,3,5-benzoxadiazepine-2,5'-pyrrolo[1,2-b][1,2,4]triazole]-7'-carboxylate
SMILES[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3C)nn2C12Oc1ccccc1NC(=O)N2c1ncc(N(CC)CCNS(C)(=O)=O)cn1
InChIInChI=1S/C39H44N10O6S/c1-8-47(18-17-43-56(7,52)53)27-21-41-37(42-22-27)48-38(51)44-29-15-11-12-16-30(29)55-39(48)33(40-6)31(36(50)54-32-25(4)19-23(2)20-26(32)5)35-45-34(46-49(35)39)28-14-10-9-13-24(28)3/h9-16,21-23,25-26,32,43H,8,17-20H2,1-5,7H3,(H,44,51)
InChIKeyJRKOPBNJUKLAEI-UHFFFAOYSA-N
XLogP5.42
TPSA178.13 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.91
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2,4,6-trimethylcyclohexyl) 3-[5-[ethyl-[2-(methanesulfonamido)ethyl]amino]pyrimidin-2-yl]-6'-isocyano-2'-(2-methylphenyl)-4-oxospiro[5H-1,3,5-benzoxadiazepine-2,5'-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) 3-[5-[ethyl-[2-(methanesulfonamido)ethyl]amino]pyrimidin-2-yl]-6'-isocyano-2'-(2-methylphenyl)-4-oxospiro[5H-1,3,5-benzoxadiazepine-2,5'-pyrrolo[1,2-b][1,2,4]triazole]-7'-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 3-[5-[ethyl-[2-(methanesulfonamido)ethyl]amino]pyrimidin-2-yl]-6'-isocyano-2'-(2-methylphenyl)-4-oxospiro[5H-1,3,5-benzoxadiazepine-2,5'-pyrrolo[1,2-b][1,2,4]triazole]-7'-carboxylate (CID 22090062) is (2,4,6-trimethylcyclohexyl) 3-[5-[ethyl-[2-(methanesulfonamido)ethyl]amino]pyrimidin-2-yl]-6'-isocyano-2'-(2-methylphenyl)-4-oxospiro[5H-1,3,5-benzoxadiazepine-2,5'-pyrrolo[1,2-b][1,2,4]triazole]-7'-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 3-[5-[ethyl-[2-(methanesulfonamido)ethyl]amino]pyrimidin-2-yl]-6'-isocyano-2'-(2-methylphenyl)-4-oxospiro[5H-1,3,5-benzoxadiazepine-2,5'-pyrrolo[1,2-b][1,2,4]triazole]-7'-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 3-[5-[ethyl-[2-(methanesulfonamido)ethyl]amino]pyrimidin-2-yl]-6'-isocyano-2'-(2-methylphenyl)-4-oxospiro[5H-1,3,5-benzoxadiazepine-2,5'-pyrrolo[1,2-b][1,2,4]triazole]-7'-carboxylate is [C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3C)nn2C12Oc1ccccc1NC(=O)N2c1ncc(N(CC)CCNS(C)(=O)=O)cn1.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 3-[5-[ethyl-[2-(methanesulfonamido)ethyl]amino]pyrimidin-2-yl]-6'-isocyano-2'-(2-methylphenyl)-4-oxospiro[5H-1,3,5-benzoxadiazepine-2,5'-pyrrolo[1,2-b][1,2,4]triazole]-7'-carboxylate?
The InChIKey is JRKOPBNJUKLAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N10O6S/c1-8-47(18-17-43-56(7,52)53)27-21-41-37(42-22-27)48-38(51)44-29-15-11-12-16-30(29)55-39(48)33(40-6)31(36(50)54-32-25(4)19-23(2)20-26(32)5)35-45-34(46-49(35)39)28-14-10-9-13-24(28)3/h9-16,21-23,25-26,32,43H,8,17-20H2,1-5,7H3,(H,44,51).
What are the key properties of (2,4,6-trimethylcyclohexyl) 3-[5-[ethyl-[2-(methanesulfonamido)ethyl]amino]pyrimidin-2-yl]-6'-isocyano-2'-(2-methylphenyl)-4-oxospiro[5H-1,3,5-benzoxadiazepine-2,5'-pyrrolo[1,2-b][1,2,4]triazole]-7'-carboxylate?
(2,4,6-trimethylcyclohexyl) 3-[5-[ethyl-[2-(methanesulfonamido)ethyl]amino]pyrimidin-2-yl]-6'-isocyano-2'-(2-methylphenyl)-4-oxospiro[5H-1,3,5-benzoxadiazepine-2,5'-pyrrolo[1,2-b][1,2,4]triazole]-7'-carboxylate has a molecular weight of 780.91 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 3-[5-[ethyl-[2-(methanesulfonamido)ethyl]amino]pyrimidin-2-yl]-6'-isocyano-2'-(2-methylphenyl)-4-oxospiro[5H-1,3,5-benzoxadiazepine-2,5'-pyrrolo[1,2-b][1,2,4]triazole]-7'-carboxylate is sourced from PubChem (CID 22090062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).