[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

C44H57N5O6 — CID 22896026

IUPAC[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(Cc4cc(C)ccc4OCCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C44H57N5O6/c1-8-9-10-11-12-13-20-53-36-17-14-28(2)25-35(36)27-34-26-33(16-15-30(34)4)40-46-41-37(43(50)54-39-31(5)23-29(3)24-32(39)6)38(45-7)42(49(41)47-40)55-44(51)48-18-21-52-22-19-48/h14-17,25-26,29,31-32,39H,8-13,18-24,27H2,1-6H3,(H,46,47)
InChIKeyMVEHGBYMNVEHDB-UHFFFAOYSA-N
MW751.97 g/mol
LogP9.89
Rot. Bonds14

About [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate

[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (PubChem CID 22896026) has the molecular formula C44H57N5O6 and a molecular weight of 751.97 g/mol. Its IUPAC name is [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
PubChem CID22896026
Molecular FormulaC44H57N5O6
Molecular Weight751.97 g/mol
Exact Mass751.43
IUPAC Name[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(Cc4cc(C)ccc4OCCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1
InChIInChI=1S/C44H57N5O6/c1-8-9-10-11-12-13-20-53-36-17-14-28(2)25-35(36)27-34-26-33(16-15-30(34)4)40-46-41-37(43(50)54-39-31(5)23-29(3)24-32(39)6)38(45-7)42(49(41)47-40)55-44(51)48-18-21-52-22-19-48/h14-17,25-26,29,31-32,39H,8-13,18-24,27H2,1-6H3,(H,46,47)
InChIKeyMVEHGBYMNVEHDB-UHFFFAOYSA-N
XLogP9.89
TPSA111.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.97
LogP ≤ 59.89
H-Bond Donors ≤ 51
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 [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate with MolForge

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Related Compounds

1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid, 5-[[[bis(2-ethoxy-2-oxoethyl)amino]carbonyl]oxy]-6-cyano-2-[4-(1,1-dimethylethyl)phenyl]-2,6-bis(1,1-dimethylethyl)-4-methylcyclohexyl ester
CID 70903663
[7-(2,6-ditert-butyl-4-methylcyclohexyl)oxycarbonyl-6-isocyano-2-[3-[(1-methylcyclopropanecarbonyl)amino]-4-(trifluoromethoxy)phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20603056
3H-Pyrrolo[1,2-b][1,2,4]triazole-7-carboxylic acid, 6-cyano-2-[4-(1,1-dimethylethyl)phenyl]-5-[(4-morpholinylcarbonyl)oxy]-, 2,6-bis(1,1-dimethylethyl)-4-methylcyclohexyl ester
CID 23379974
(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(4-tert-butylphenyl)-6-cyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 10327531
(2,4,6-trimethylcyclohexyl) 2-(2,4-dimethylphenyl)-6-isocyano-5-(4-octadeca-1,3,5,7,9,11,13,15,17-nonaynoxybenzoyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 18339590
(2,6-dimethylcyclohexyl) 2-[1-[2-(2,4-dimethylphenoxy)butanoylamino]propan-2-yl]-6-isocyano-5-(naphthalene-2-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 18339596
(2,4,6-trimethylcyclohexyl) 2-[3-[(2,5-dimethylphenoxy)methylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 18341208
(2,4,6-trimethylcyclohexyl) 2-[4-(4-acetylpiperazin-1-yl)-3-[(2,5-dimethylphenoxy)methylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 18341212
[2-[5-[(2,5-dimethylphenoxy)sulfinylamino]-2-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 18739483
(2,4,6-trimethylcyclohexyl) 5-[bis(2-cyanoethyl)carbamoyloxy]-6-isocyano-2-[5-(methanesulfonamido)-2-methoxyphenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20600177
(2,4,6-trimethylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20600179
(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[5-(dodecylsulfonylamino)-2-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20600180

Frequently Asked Questions

What is the IUPAC name of [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The IUPAC name of [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate (CID 22896026) is [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate.
What is the SMILES notation for [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The canonical SMILES for [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)c(Cc4cc(C)ccc4OCCCCCCCC)c3)[nH]n2c1OC(=O)N1CCOCC1.
What is the InChIKey of [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
The InChIKey is MVEHGBYMNVEHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N5O6/c1-8-9-10-11-12-13-20-53-36-17-14-28(2)25-35(36)27-34-26-33(16-15-30(34)4)40-46-41-37(43(50)54-39-31(5)23-29(3)24-32(39)6)38(45-7)42(49(41)47-40)55-44(51)48-18-21-52-22-19-48/h14-17,25-26,29,31-32,39H,8-13,18-24,27H2,1-6H3,(H,46,47).
What are the key properties of [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate?
[6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate has a molecular weight of 751.97 g/mol, XLogP of 9.89, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-isocyano-2-[4-methyl-3-[(5-methyl-2-octoxyphenyl)methyl]phenyl]-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate is sourced from PubChem (CID 22896026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).