(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxyethyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C41H60N6O8 — CID 20603060

IUPAC(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxyethyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]-6-isocyano-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(NC(=O)C(C)(C)C)c3)[nH]n2c1OC(=O)N(CCOC)CCOC
InChIInChI=1S/C41H60N6O8/c1-24-21-26(39(2,3)4)32(27(22-24)40(5,6)7)54-36(48)30-31(42-11)35(55-38(50)46(17-19-51-12)18-20-52-13)47-34(30)44-33(45-47)25-15-16-29(53-14)28(23-25)43-37(49)41(8,9)10/h15-16,23-24,26-27,32H,17-22H2,1-10,12-14H3,(H,43,49)(H,44,45)
InChIKeyJMXQPFJIOVUSRO-UHFFFAOYSA-N
MW764.96 g/mol
LogP8.25
Rot. Bonds12

About (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxyethyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxyethyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20603060) has the molecular formula C41H60N6O8 and a molecular weight of 764.96 g/mol. Its IUPAC name is (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxyethyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxyethyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20603060
Molecular FormulaC41H60N6O8
Molecular Weight764.96 g/mol
Exact Mass764.45
IUPAC Name(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxyethyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]-6-isocyano-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(NC(=O)C(C)(C)C)c3)[nH]n2c1OC(=O)N(CCOC)CCOC
InChIInChI=1S/C41H60N6O8/c1-24-21-26(39(2,3)4)32(27(22-24)40(5,6)7)54-36(48)30-31(42-11)35(55-38(50)46(17-19-51-12)18-20-52-13)47-34(30)44-33(45-47)25-15-16-29(53-14)28(23-25)43-37(49)41(8,9)10/h15-16,23-24,26-27,32H,17-22H2,1-10,12-14H3,(H,43,49)(H,44,45)
InChIKeyJMXQPFJIOVUSRO-UHFFFAOYSA-N
XLogP8.25
TPSA150.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.96
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxyethyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate with MolForge

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Related Compounds

methyl 2-[[7-[(2,6-ditert-butyl-4-methylcyclohexyl)methyl]-2-[3-(2,2-dimethylpropanoylamino)-4-ethoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 59030148
(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-[3-[(2,5-dimethylphenoxy)sulfinylamino]-4-methoxyphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20686421
(2,6-ditert-butylcyclohexyl) 2-(4-tert-butyl-2-methylphenyl)-5-(diethylcarbamoyloxy)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;N,N-dimethylacetamide
CID 91285831
(2,6-ditert-butyl-4-methylcyclohexyl) 2-(4-tert-butylphenyl)-6-isocyano-5-(morpholine-4-carbonyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20731345
[2-[3-(2-hexyldecanoylamino)-4-methylphenyl]-6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] morpholine-4-carboxylate
CID 20648077
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(4-methylpiperazine-1-carbonyl)oxy-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 23393032
(2,4,6-trimethylcyclohexyl) 5-(dimethylcarbamoyloxy)-2-[3-[[2-(4-ethoxy-4-oxobutoxy)-5-methylphenoxy]sulfinylamino]-4-morpholin-4-ylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 21340189
(2,6-dimethylcyclohexyl) 6-isocyano-2-(4-methylphenyl)-5-(piperidine-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 58616619
(2,4,6-trimethylcyclohexyl) 2-[3-[2-(2,4-dimethylphenoxy)octanoylamino]phenyl]-6-isocyano-5-(naphthalene-1-carbonyloxy)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20669650
[6-isocyano-2-methyl-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] 2,6-dimethoxybenzoate
CID 22896054
(2,7-dimethylcycloheptyl) 5-(2,6-dichlorobenzoyl)oxy-2-[2-[(2,5-dihydroxybenzoyl)amino]phenyl]-6-isocyano-1H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate;2-[2-[5-[6-isocyano-7-(2,4,6-trimethylcyclohexyl)oxycarbonyl-3H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-2-methoxyphenyl]sulfinamoyloxy-4-methylphenoxy]-2-methylpropanoic acid
CID 135964803

Frequently Asked Questions

What is the IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxyethyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxyethyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20603060) is (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxyethyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxyethyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxyethyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]-6-isocyano-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(NC(=O)C(C)(C)C)c3)[nH]n2c1OC(=O)N(CCOC)CCOC.
What is the InChIKey of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxyethyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is JMXQPFJIOVUSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60N6O8/c1-24-21-26(39(2,3)4)32(27(22-24)40(5,6)7)54-36(48)30-31(42-11)35(55-38(50)46(17-19-51-12)18-20-52-13)47-34(30)44-33(45-47)25-15-16-29(53-14)28(23-25)43-37(49)41(8,9)10/h15-16,23-24,26-27,32H,17-22H2,1-10,12-14H3,(H,43,49)(H,44,45).
What are the key properties of (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxyethyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxyethyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 764.96 g/mol, XLogP of 8.25, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-ditert-butyl-4-methylcyclohexyl) 5-[bis(2-methoxyethyl)carbamoyloxy]-2-[3-(2,2-dimethylpropanoylamino)-4-methoxyphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20603060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).