6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide

C24H26N4O4 — CID 178115241

IUPAC6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide
SMILES[H]/N=C/C=C(/Oc1ccc2c(C(N)=O)c(C)oc2c1)c1[nH]cc(C(=O)N2C[C@@H](C)[C@@H]2C)c1C
InChIInChI=1S/C24H26N4O4/c1-12-11-28(14(12)3)24(30)18-10-27-22(13(18)2)19(7-8-25)32-16-5-6-17-20(9-16)31-15(4)21(17)23(26)29/h5-10,12,14,25,27H,11H2,1-4H3,(H2,26,29)/b19-7+,25-8+/t12-,14+/m1/s1
InChIKeyGCBQUBGUZNRATG-GRLFVTNOSA-N
MW434.50 g/mol
LogP4.03
Rot. Bonds6

About 6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide

6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide (PubChem CID 178115241) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is 6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide
PubChem CID178115241
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide
SMILES[H]/N=C/C=C(/Oc1ccc2c(C(N)=O)c(C)oc2c1)c1[nH]cc(C(=O)N2C[C@@H](C)[C@@H]2C)c1C
InChIInChI=1S/C24H26N4O4/c1-12-11-28(14(12)3)24(30)18-10-27-22(13(18)2)19(7-8-25)32-16-5-6-17-20(9-16)31-15(4)21(17)23(26)29/h5-10,12,14,25,27H,11H2,1-4H3,(H2,26,29)/b19-7+,25-8+/t12-,14+/m1/s1
InChIKeyGCBQUBGUZNRATG-GRLFVTNOSA-N
XLogP4.03
TPSA125.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide (CID 178115241) is 6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide is [H]/N=C/C=C(/Oc1ccc2c(C(N)=O)c(C)oc2c1)c1[nH]cc(C(=O)N2C[C@@H](C)[C@@H]2C)c1C.
What is the InChIKey of 6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide?
The InChIKey is GCBQUBGUZNRATG-GRLFVTNOSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-12-11-28(14(12)3)24(30)18-10-27-22(13(18)2)19(7-8-25)32-16-5-6-17-20(9-16)31-15(4)21(17)23(26)29/h5-10,12,14,25,27H,11H2,1-4H3,(H2,26,29)/b19-7+,25-8+/t12-,14+/m1/s1.
What are the key properties of 6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide?
6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1-[4-[(2S,3R)-2,3-dimethylazetidine-1-carbonyl]-3-methyl-1H-pyrrol-2-yl]-3-iminoprop-1-enoxy]-2-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 178115241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).