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

C38H48N6O6 — CID 20603033

IUPAC[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-(3-acetamido-4-methoxyphenyl)-5-[bis(prop-2-enyl)carbamoyloxy]-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(C)=O)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C38H48N6O6/c1-12-16-43(17-13-2)37(47)50-35-31(39-10)30(36(46)49-32-26(18-22(3)4)19-23(5)20-27(32)38(7,8)9)34-41-33(42-44(34)35)25-14-15-29(48-11)28(21-25)40-24(6)45/h12-15,18,21,23,26-27,32H,1-2,16-17,19-20H2,3-9,11H3,(H,40,45)(H,41,42)
InChIKeyTWDNLKKYMTZKNQ-UHFFFAOYSA-N
MW684.84 g/mol
LogP8.22
Rot. Bonds11

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

[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-(3-acetamido-4-methoxyphenyl)-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20603033) has the molecular formula C38H48N6O6 and a molecular weight of 684.84 g/mol. Its IUPAC name is [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-(3-acetamido-4-methoxyphenyl)-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-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] 2-(3-acetamido-4-methoxyphenyl)-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID20603033
Molecular FormulaC38H48N6O6
Molecular Weight684.84 g/mol
Exact Mass684.36
IUPAC Name[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-(3-acetamido-4-methoxyphenyl)-5-[bis(prop-2-enyl)carbamoyloxy]-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(C)=O)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C38H48N6O6/c1-12-16-43(17-13-2)37(47)50-35-31(39-10)30(36(46)49-32-26(18-22(3)4)19-23(5)20-27(32)38(7,8)9)34-41-33(42-44(34)35)25-14-15-29(48-11)28(21-25)40-24(6)45/h12-15,18,21,23,26-27,32H,1-2,16-17,19-20H2,3-9,11H3,(H,40,45)(H,41,42)
InChIKeyTWDNLKKYMTZKNQ-UHFFFAOYSA-N
XLogP8.22
TPSA131.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.84
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-(3-acetamido-4-methoxyphenyl)-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-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
(2,4,6-trimethylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-4-yl]oxyanilino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 21058965
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
(2,6-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
(2,6-ditert-butyl-4-methylcyclohexyl) 6-isocyano-2-[4-methoxy-3-[[2-methyl-5-(2,4,4-trimethylpentan-2-yl)phenoxy]sulfinylamino]phenyl]-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 18731237
[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
3-[2-carboxyethyl-[[7-(2,6-dimethylcyclohexyl)oxycarbonyl-2-[3-[2-(2,4-dimethylphenoxy)propanoylamino]-4-methylphenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl]oxycarbonyl]amino]propanoic acid
CID 20600196

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-(3-acetamido-4-methoxyphenyl)-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-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] 2-(3-acetamido-4-methoxyphenyl)-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20603033) is [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-(3-acetamido-4-methoxyphenyl)-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-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] 2-(3-acetamido-4-methoxyphenyl)-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-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] 2-(3-acetamido-4-methoxyphenyl)-5-[bis(prop-2-enyl)carbamoyloxy]-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(C)=O)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] 2-(3-acetamido-4-methoxyphenyl)-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is TWDNLKKYMTZKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N6O6/c1-12-16-43(17-13-2)37(47)50-35-31(39-10)30(36(46)49-32-26(18-22(3)4)19-23(5)20-27(32)38(7,8)9)34-41-33(42-44(34)35)25-14-15-29(48-11)28(21-25)40-24(6)45/h12-15,18,21,23,26-27,32H,1-2,16-17,19-20H2,3-9,11H3,(H,40,45)(H,41,42).
What are the key properties of [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-(3-acetamido-4-methoxyphenyl)-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
[2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-(3-acetamido-4-methoxyphenyl)-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 684.84 g/mol, XLogP of 8.22, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-methyl-6-(2-methylprop-1-enyl)cyclohexyl] 2-(3-acetamido-4-methoxyphenyl)-5-[bis(prop-2-enyl)carbamoyloxy]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20603033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).