N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide

C37H44N6O7 — CID 129237096

IUPACN-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide
SMILESCCN(CC)C(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc(/N=C/C5CCCN5C)c(C=O)cc4OC)cn3C)ccc2o1
InChIInChI=1S/C37H44N6O7/c1-6-43(7-2)37(47)34-17-24-16-26(12-13-31(24)50-34)40-36(46)30-19-27(22-42(30)4)39-35(45)11-9-15-49-33-20-29(25(23-44)18-32(33)48-5)38-21-28-10-8-14-41(28)3/h12-13,16-23,28H,6-11,14-15H2,1-5H3,(H,39,45)(H,40,46)/b38-21+
InChIKeyAOPNFJMSLZROIR-BBUXEPKYSA-N
MW684.79 g/mol
LogP5.92
Rot. Bonds15

About N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide

N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide (PubChem CID 129237096) has the molecular formula C37H44N6O7 and a molecular weight of 684.79 g/mol. Its IUPAC name is N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide
PubChem CID129237096
Molecular FormulaC37H44N6O7
Molecular Weight684.79 g/mol
Exact Mass684.33
IUPAC NameN-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide
SMILESCCN(CC)C(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc(/N=C/C5CCCN5C)c(C=O)cc4OC)cn3C)ccc2o1
InChIInChI=1S/C37H44N6O7/c1-6-43(7-2)37(47)34-17-24-16-26(12-13-31(24)50-34)40-36(46)30-19-27(22-42(30)4)39-35(45)11-9-15-49-33-20-29(25(23-44)18-32(33)48-5)38-21-28-10-8-14-41(28)3/h12-13,16-23,28H,6-11,14-15H2,1-5H3,(H,39,45)(H,40,46)/b38-21+
InChIKeyAOPNFJMSLZROIR-BBUXEPKYSA-N
XLogP5.92
TPSA147.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.79
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide (CID 129237096) is N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide is CCN(CC)C(=O)c1cc2cc(NC(=O)c3cc(NC(=O)CCCOc4cc(/N=C/C5CCCN5C)c(C=O)cc4OC)cn3C)ccc2o1.
What is the InChIKey of N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide?
The InChIKey is AOPNFJMSLZROIR-BBUXEPKYSA-N. The full InChI is InChI=1S/C37H44N6O7/c1-6-43(7-2)37(47)34-17-24-16-26(12-13-31(24)50-34)40-36(46)30-19-27(22-42(30)4)39-35(45)11-9-15-49-33-20-29(25(23-44)18-32(33)48-5)38-21-28-10-8-14-41(28)3/h12-13,16-23,28H,6-11,14-15H2,1-5H3,(H,39,45)(H,40,46)/b38-21+.
What are the key properties of N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide?
N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide has a molecular weight of 684.79 g/mol, XLogP of 5.92, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 129237096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).