[7-[[2-tert-butyl-4-ethyl-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

C38H53N5O2 — CID 23516495

IUPAC[7-[[2-tert-butyl-4-ethyl-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(CC)CC2C(C)(C)C)c2nc(-c3cc(C)ccc3C)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C38H53N5O2/c1-12-17-42(18-13-2)37(44)45-36-33(39-11)31(35-40-34(41-43(35)36)29-20-25(6)15-16-26(29)7)23-30-28(19-24(4)5)21-27(14-3)22-32(30)38(8,9)10/h12-13,15-16,20,24,27-28,30,32H,1-2,14,17-19,21-23H2,3-10H3,(H,40,41)
InChIKeyOXCQGCVNLQJBLH-UHFFFAOYSA-N
MW611.88 g/mol
LogP9.97
Rot. Bonds11

About [7-[[2-tert-butyl-4-ethyl-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-ethyl-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 23516495) has the molecular formula C38H53N5O2 and a molecular weight of 611.88 g/mol. Its IUPAC name is [7-[[2-tert-butyl-4-ethyl-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-ethyl-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 CID23516495
Molecular FormulaC38H53N5O2
Molecular Weight611.88 g/mol
Exact Mass611.42
IUPAC Name[7-[[2-tert-butyl-4-ethyl-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(CC)CC2C(C)(C)C)c2nc(-c3cc(C)ccc3C)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C38H53N5O2/c1-12-17-42(18-13-2)37(44)45-36-33(39-11)31(35-40-34(41-43(35)36)29-20-25(6)15-16-26(29)7)23-30-28(19-24(4)5)21-27(14-3)22-32(30)38(8,9)10/h12-13,15-16,20,24,27-28,30,32H,1-2,14,17-19,21-23H2,3-10H3,(H,40,41)
InChIKeyOXCQGCVNLQJBLH-UHFFFAOYSA-N
XLogP9.97
TPSA66.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.88
LogP ≤ 59.97
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-ethyl-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-ethyl-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-ethyl-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 23516495) is [7-[[2-tert-butyl-4-ethyl-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-ethyl-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-ethyl-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(CC)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-ethyl-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 OXCQGCVNLQJBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53N5O2/c1-12-17-42(18-13-2)37(44)45-36-33(39-11)31(35-40-34(41-43(35)36)29-20-25(6)15-16-26(29)7)23-30-28(19-24(4)5)21-27(14-3)22-32(30)38(8,9)10/h12-13,15-16,20,24,27-28,30,32H,1-2,14,17-19,21-23H2,3-10H3,(H,40,41).
What are the key properties of [7-[[2-tert-butyl-4-ethyl-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-ethyl-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 611.88 g/mol, XLogP of 9.97, 11 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-ethyl-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 23516495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).