[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate

C30H37N5O2 — CID 20682005

IUPAC[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C30H37N5O2/c1-8-14-34(15-9-2)30(36)37-29-26(31-7)25(18-24-21(5)16-20(4)17-22(24)6)28-32-27(33-35(28)29)23-12-10-19(3)11-13-23/h8-13,20-22,24H,1-2,14-18H2,3-6H3,(H,32,33)
InChIKeyWUYSTNBJTRSTHZ-UHFFFAOYSA-N
MW499.66 g/mol
LogP7.22
Rot. Bonds8

About [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate

[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate (PubChem CID 20682005) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate.

Molecular Properties

Compound Name[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate
PubChem CID20682005
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC Name[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate
SMILES[C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C30H37N5O2/c1-8-14-34(15-9-2)30(36)37-29-26(31-7)25(18-24-21(5)16-20(4)17-22(24)6)28-32-27(33-35(28)29)23-12-10-19(3)11-13-23/h8-13,20-22,24H,1-2,14-18H2,3-6H3,(H,32,33)
InChIKeyWUYSTNBJTRSTHZ-UHFFFAOYSA-N
XLogP7.22
TPSA66.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 57.22
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'}

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Frequently Asked Questions

What is the IUPAC name of [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?
The IUPAC name of [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate (CID 20682005) is [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate.
What is the SMILES notation for [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?
The canonical SMILES for [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate is [C-]#[N+]c1c(CC2C(C)CC(C)CC2C)c2nc(-c3ccc(C)cc3)[nH]n2c1OC(=O)N(CC=C)CC=C.
What is the InChIKey of [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?
The InChIKey is WUYSTNBJTRSTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-8-14-34(15-9-2)30(36)37-29-26(31-7)25(18-24-21(5)16-20(4)17-22(24)6)28-32-27(33-35(28)29)23-12-10-19(3)11-13-23/h8-13,20-22,24H,1-2,14-18H2,3-6H3,(H,32,33).
What are the key properties of [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate?
[6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate has a molecular weight of 499.66 g/mol, XLogP of 7.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-isocyano-2-(4-methylphenyl)-7-[(2,4,6-trimethylcyclohexyl)methyl]-3H-pyrrolo[1,2-b][1,2,4]triazol-5-yl] N,N-bis(prop-2-enyl)carbamate is sourced from PubChem (CID 20682005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).