4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methyl-N-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide

C37H42N6O8 — CID 129237286

IUPAC4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methyl-N-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide
SMILESCOc1cc(C=O)c(/N=C/C2CCCN2C)cc1OCCCC(=O)Nc1cc(C(=O)Nc2ccc3oc(C(=O)N4CCOCC4)cc3c2)n(C)c1
InChIInChI=1S/C37H42N6O8/c1-41-10-4-6-28(41)21-38-29-20-33(32(48-3)18-25(29)23-44)50-13-5-7-35(45)39-27-19-30(42(2)22-27)36(46)40-26-8-9-31-24(16-26)17-34(51-31)37(47)43-11-14-49-15-12-43/h8-9,16-23,28H,4-7,10-15H2,1-3H3,(H,39,45)(H,40,46)/b38-21+
InChIKeySCLQEHRXVIBELU-BBUXEPKYSA-N
MW698.78 g/mol
LogP4.91
Rot. Bonds13

About 4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methyl-N-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide

4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methyl-N-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide (PubChem CID 129237286) has the molecular formula C37H42N6O8 and a molecular weight of 698.78 g/mol. Its IUPAC name is 4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methyl-N-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methyl-N-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide
PubChem CID129237286
Molecular FormulaC37H42N6O8
Molecular Weight698.78 g/mol
Exact Mass698.31
IUPAC Name4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methyl-N-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide
SMILESCOc1cc(C=O)c(/N=C/C2CCCN2C)cc1OCCCC(=O)Nc1cc(C(=O)Nc2ccc3oc(C(=O)N4CCOCC4)cc3c2)n(C)c1
InChIInChI=1S/C37H42N6O8/c1-41-10-4-6-28(41)21-38-29-20-33(32(48-3)18-25(29)23-44)50-13-5-7-35(45)39-27-19-30(42(2)22-27)36(46)40-26-8-9-31-24(16-26)17-34(51-31)37(47)43-11-14-49-15-12-43/h8-9,16-23,28H,4-7,10-15H2,1-3H3,(H,39,45)(H,40,46)/b38-21+
InChIKeySCLQEHRXVIBELU-BBUXEPKYSA-N
XLogP4.91
TPSA156.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.78
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methyl-N-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide?
The IUPAC name of 4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methyl-N-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide (CID 129237286) is 4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methyl-N-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methyl-N-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide?
The canonical SMILES for 4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methyl-N-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide is COc1cc(C=O)c(/N=C/C2CCCN2C)cc1OCCCC(=O)Nc1cc(C(=O)Nc2ccc3oc(C(=O)N4CCOCC4)cc3c2)n(C)c1.
What is the InChIKey of 4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methyl-N-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide?
The InChIKey is SCLQEHRXVIBELU-BBUXEPKYSA-N. The full InChI is InChI=1S/C37H42N6O8/c1-41-10-4-6-28(41)21-38-29-20-33(32(48-3)18-25(29)23-44)50-13-5-7-35(45)39-27-19-30(42(2)22-27)36(46)40-26-8-9-31-24(16-26)17-34(51-31)37(47)43-11-14-49-15-12-43/h8-9,16-23,28H,4-7,10-15H2,1-3H3,(H,39,45)(H,40,46)/b38-21+.
What are the key properties of 4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methyl-N-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide?
4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methyl-N-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide has a molecular weight of 698.78 g/mol, XLogP of 4.91, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methyl-N-[2-(morpholine-4-carbonyl)-1-benzofuran-5-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 129237286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).