ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate

C29H27N5O4 — CID 20751227

IUPACethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate
SMILES[C-]#[N+]c1cn2c(-c3ccc(NC(=O)C(CC)Oc4ccc(C)cc4C)cc3)c(C#N)[nH]c2c1C(=O)OCC
InChIInChI=1S/C29H27N5O4/c1-6-23(38-24-13-8-17(3)14-18(24)4)28(35)32-20-11-9-19(10-12-20)26-21(15-30)33-27-25(29(36)37-7-2)22(31-5)16-34(26)27/h8-14,16,23,33H,6-7H2,1-4H3,(H,32,35)
InChIKeyLOXHSUGYAWDKIK-UHFFFAOYSA-N
MW509.57 g/mol
LogP5.95
Rot. Bonds8

About ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate

ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate (PubChem CID 20751227) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate
PubChem CID20751227
Molecular FormulaC29H27N5O4
Molecular Weight509.57 g/mol
Exact Mass509.21
IUPAC Nameethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate
SMILES[C-]#[N+]c1cn2c(-c3ccc(NC(=O)C(CC)Oc4ccc(C)cc4C)cc3)c(C#N)[nH]c2c1C(=O)OCC
InChIInChI=1S/C29H27N5O4/c1-6-23(38-24-13-8-17(3)14-18(24)4)28(35)32-20-11-9-19(10-12-20)26-21(15-30)33-27-25(29(36)37-7-2)22(31-5)16-34(26)27/h8-14,16,23,33H,6-7H2,1-4H3,(H,32,35)
InChIKeyLOXHSUGYAWDKIK-UHFFFAOYSA-N
XLogP5.95
TPSA112.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate?
The IUPAC name of ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate (CID 20751227) is ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate.
What is the SMILES notation for ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate?
The canonical SMILES for ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate is [C-]#[N+]c1cn2c(-c3ccc(NC(=O)C(CC)Oc4ccc(C)cc4C)cc3)c(C#N)[nH]c2c1C(=O)OCC.
What is the InChIKey of ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate?
The InChIKey is LOXHSUGYAWDKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4/c1-6-23(38-24-13-8-17(3)14-18(24)4)28(35)32-20-11-9-19(10-12-20)26-21(15-30)33-27-25(29(36)37-7-2)22(31-5)16-34(26)27/h8-14,16,23,33H,6-7H2,1-4H3,(H,32,35).
What are the key properties of ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate?
ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate has a molecular weight of 509.57 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-[4-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-6-isocyano-1H-pyrrolo[1,2-a]imidazole-7-carboxylate is sourced from PubChem (CID 20751227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).