[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate

C37H51N5O2 — CID 23516494

IUPAC[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate
SMILES[C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)ccc3C)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C37H51N5O2/c1-12-16-41(17-13-2)36(43)44-35-32(38-11)30(34-39-33(40-42(34)35)28-20-24(5)14-15-26(28)7)22-29-27(18-23(3)4)19-25(6)21-31(29)37(8,9)10/h12-15,20,23,25,27,29,31H,1-2,16-19,21-22H2,3-10H3,(H,39,40)
InChIKeyHVSUTIFIUQCQKR-UHFFFAOYSA-N
MW597.85 g/mol
LogP9.58
Rot. Bonds10

About [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate

[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate (PubChem CID 23516494) has the molecular formula C37H51N5O2 and a molecular weight of 597.85 g/mol. Its IUPAC name is [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate.

Molecular Properties

Compound Name[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate
PubChem CID23516494
Molecular FormulaC37H51N5O2
Molecular Weight597.85 g/mol
Exact Mass597.40
IUPAC Name[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate
SMILES[C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)ccc3C)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C37H51N5O2/c1-12-16-41(17-13-2)36(43)44-35-32(38-11)30(34-39-33(40-42(34)35)28-20-24(5)14-15-26(28)7)22-29-27(18-23(3)4)19-25(6)21-31(29)37(8,9)10/h12-15,20,23,25,27,29,31H,1-2,16-19,21-22H2,3-10H3,(H,39,40)
InChIKeyHVSUTIFIUQCQKR-UHFFFAOYSA-N
XLogP9.58
TPSA66.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.85
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?
The IUPAC name of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate (CID 23516494) is [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate.
What is the SMILES notation for [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?
The canonical SMILES for [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate is [C-]#[N+]c1c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)ccc3C)[nH]n2c1OC(=O)N(CC=C)CC=C.
What is the InChIKey of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?
The InChIKey is HVSUTIFIUQCQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N5O2/c1-12-16-41(17-13-2)36(43)44-35-32(38-11)30(34-39-33(40-42(34)35)28-20-24(5)14-15-26(28)7)22-29-27(18-23(3)4)19-25(6)21-31(29)37(8,9)10/h12-15,20,23,25,27,29,31H,1-2,16-19,21-22H2,3-10H3,(H,39,40).
What are the key properties of [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?
[7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate has a molecular weight of 597.85 g/mol, XLogP of 9.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[2-tert-butyl-4-methyl-6-(2-methylpropyl)cyclohexyl]methyl]-2-(2,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate is sourced from PubChem (CID 23516494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).