[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[(1-methylsulfonylpiperidin-4-yl)oxymethylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C43H59N7O8S — CID 20603041

About [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[(1-methylsulfonylpiperidin-4-yl)oxymethylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[(1-methylsulfonylpiperidin-4-yl)oxymethylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20603041) has the molecular formula C43H59N7O8S and a molecular weight of 834.05 g/mol. Its IUPAC name is [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[(1-methylsulfonylpiperidin-4-yl)oxymethylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[(1-methylsulfonylpiperidin-4-yl)oxymethylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 20603041
• Molecular Formula: C43H59N7O8S
• Molecular Weight: 834.05 g/mol
• Exact Mass: 833.41
• IUPAC Name: [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[(1-methylsulfonylpiperidin-4-yl)oxymethylamino]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(NCOC4CCN(S(C)(=O)=O)CC4)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
• InChI: InChI=1S/C43H59N7O8S/c1-12-18-48(19-13-2)42(52)58-40-36(44-9)35(41(51)57-37-30(22-27(3)4)23-28(5)24-32(37)43(6,7)8)39-46-38(47-50(39)40)29-14-15-34(55-10)33(25-29)45-26-56-31-16-20-49(21-17-31)59(11,53)54/h12-15,22,25,28,30-32,37,45H,1-2,16-21,23-24,26H2,3-8,10-11H3,(H,46,47)
• InChIKey: XVPVJTOJQCJFTJ-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 161.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.05
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[(1-methylsulfonylpiperidin-4-yl)oxymethylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[(1-methylsulfonylpiperidin-4-yl)oxymethylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20603041) is [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[(1-methylsulfonylpiperidin-4-yl)oxymethylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[(1-methylsulfonylpiperidin-4-yl)oxymethylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[(1-methylsulfonylpiperidin-4-yl)oxymethylamino]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(NCOC4CCN(S(C)(=O)=O)CC4)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.

What is the InChIKey of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[(1-methylsulfonylpiperidin-4-yl)oxymethylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is XVPVJTOJQCJFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59N7O8S/c1-12-18-48(19-13-2)42(52)58-40-36(44-9)35(41(51)57-37-30(22-27(3)4)23-28(5)24-32(37)43(6,7)8)39-46-38(47-50(39)40)29-14-15-34(55-10)33(25-29)45-26-56-31-16-20-49(21-17-31)59(11,53)54/h12-15,22,25,28,30-32,37,45H,1-2,16-21,23-24,26H2,3-8,10-11H3,(H,46,47).

What are the key properties of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[(1-methylsulfonylpiperidin-4-yl)oxymethylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[(1-methylsulfonylpiperidin-4-yl)oxymethylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 834.05 g/mol, XLogP of 8.07, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-2-[4-methoxy-3-[(1-methylsulfonylpiperidin-4-yl)oxymethylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20603041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).