[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(2-isocyanoethyl)carbamate

C37H49N7O2 — CID 23516493

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(2-isocyanoethyl)carbamate
SMILES[C-]#[N+]CCN(CC[N+]#[C-])C(=O)Oc1c([N+]#[C-])c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)ccc3C)[nH]n12
InChIInChI=1S/C37H49N7O2/c1-23(2)18-27-19-25(4)21-31(37(6,7)8)29(27)22-30-32(40-11)35(46-36(45)43(16-14-38-9)17-15-39-10)44-34(30)41-33(42-44)28-20-24(3)12-13-26(28)5/h12-13,20,23,25,27,29,31H,14-19,21-22H2,1-8H3,(H,41,42)
InChIKeySNSRQKHSOCQYDK-UHFFFAOYSA-N
MW623.85 g/mol
LogP9.05
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(2-isocyanoethyl)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(2-isocyanoethyl)carbamate (PubChem CID 23516493) has the molecular formula C37H49N7O2 and a molecular weight of 623.85 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(2-isocyanoethyl)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(2-isocyanoethyl)carbamate
PubChem CID23516493
Molecular FormulaC37H49N7O2
Molecular Weight623.85 g/mol
Exact Mass623.39
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(2-isocyanoethyl)carbamate
SMILES[C-]#[N+]CCN(CC[N+]#[C-])C(=O)Oc1c([N+]#[C-])c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)ccc3C)[nH]n12
InChIInChI=1S/C37H49N7O2/c1-23(2)18-27-19-25(4)21-31(37(6,7)8)29(27)22-30-32(40-11)35(46-36(45)43(16-14-38-9)17-15-39-10)44-34(30)41-33(42-44)28-20-24(3)12-13-26(28)5/h12-13,20,23,25,27,29,31H,14-19,21-22H2,1-8H3,(H,41,42)
InChIKeySNSRQKHSOCQYDK-UHFFFAOYSA-N
XLogP9.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.85
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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(2-isocyanoethyl)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(2-isocyanoethyl)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(2-isocyanoethyl)carbamate (CID 23516493) 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(2-isocyanoethyl)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(2-isocyanoethyl)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(2-isocyanoethyl)carbamate is [C-]#[N+]CCN(CC[N+]#[C-])C(=O)Oc1c([N+]#[C-])c(CC2C(CC(C)C)CC(C)CC2C(C)(C)C)c2nc(-c3cc(C)ccc3C)[nH]n12.
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(2-isocyanoethyl)carbamate?
The InChIKey is SNSRQKHSOCQYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N7O2/c1-23(2)18-27-19-25(4)21-31(37(6,7)8)29(27)22-30-32(40-11)35(46-36(45)43(16-14-38-9)17-15-39-10)44-34(30)41-33(42-44)28-20-24(3)12-13-26(28)5/h12-13,20,23,25,27,29,31H,14-19,21-22H2,1-8H3,(H,41,42).
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(2-isocyanoethyl)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(2-isocyanoethyl)carbamate has a molecular weight of 623.85 g/mol, XLogP of 9.05, 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(2-isocyanoethyl)carbamate is sourced from PubChem (CID 23516493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).