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

C35H40N6O7 — CID 129237270

IUPACN-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide
SMILESCOc1cc(C=O)c(/N=C/C2CCCN2C)cc1OCCCC(=O)Nc1cc(C(=O)Nc2ccc3oc(C(=O)N(C)C)cc3c2)n(C)c1
InChIInChI=1S/C35H40N6O7/c1-39(2)35(45)32-15-22-14-24(10-11-29(22)48-32)38-34(44)28-17-25(20-41(28)4)37-33(43)9-7-13-47-31-18-27(23(21-42)16-30(31)46-5)36-19-26-8-6-12-40(26)3/h10-11,14-21,26H,6-9,12-13H2,1-5H3,(H,37,43)(H,38,44)/b36-19+
InChIKeyIRVIAOZJZSNATB-ODNPBWNPSA-N
MW656.74 g/mol
LogP5.14
Rot. Bonds13

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

N-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide (PubChem CID 129237270) has the molecular formula C35H40N6O7 and a molecular weight of 656.74 g/mol. Its IUPAC name is N-[2-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide
PubChem CID129237270
Molecular FormulaC35H40N6O7
Molecular Weight656.74 g/mol
Exact Mass656.30
IUPAC NameN-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide
SMILESCOc1cc(C=O)c(/N=C/C2CCCN2C)cc1OCCCC(=O)Nc1cc(C(=O)Nc2ccc3oc(C(=O)N(C)C)cc3c2)n(C)c1
InChIInChI=1S/C35H40N6O7/c1-39(2)35(45)32-15-22-14-24(10-11-29(22)48-32)38-34(44)28-17-25(20-41(28)4)37-33(43)9-7-13-47-31-18-27(23(21-42)16-30(31)46-5)36-19-26-8-6-12-40(26)3/h10-11,14-21,26H,6-9,12-13H2,1-5H3,(H,37,43)(H,38,44)/b36-19+
InChIKeyIRVIAOZJZSNATB-ODNPBWNPSA-N
XLogP5.14
TPSA147.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.74
LogP ≤ 55.14
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-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide (CID 129237270) is N-[2-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-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-(dimethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide is COc1cc(C=O)c(/N=C/C2CCCN2C)cc1OCCCC(=O)Nc1cc(C(=O)Nc2ccc3oc(C(=O)N(C)C)cc3c2)n(C)c1.
What is the InChIKey of N-[2-(dimethylcarbamoyl)-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 IRVIAOZJZSNATB-ODNPBWNPSA-N. The full InChI is InChI=1S/C35H40N6O7/c1-39(2)35(45)32-15-22-14-24(10-11-29(22)48-32)38-34(44)28-17-25(20-41(28)4)37-33(43)9-7-13-47-31-18-27(23(21-42)16-30(31)46-5)36-19-26-8-6-12-40(26)3/h10-11,14-21,26H,6-9,12-13H2,1-5H3,(H,37,43)(H,38,44)/b36-19+.
What are the key properties of N-[2-(dimethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide?
N-[2-(dimethylcarbamoyl)-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 656.74 g/mol, XLogP of 5.14, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylcarbamoyl)-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 129237270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).