N-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide

C38H44N6O6 — CID 145424983

IUPACN-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide
SMILESC=C1CC(/C=N/c2cc(OCCCC(=O)Nc3cc(C)n(C)c3)c(OC)cc2C=O)N(C)C1.Cn1cc(-c2ccc(NC=O)cc2)cc1C=O
InChIInChI=1S/C25H32N4O4.C13H12N2O2/c1-17-9-21(29(4)14-17)13-26-22-12-24(23(32-5)11-19(22)16-30)33-8-6-7-25(31)27-20-10-18(2)28(3)15-20;1-15-7-11(6-13(15)8-16)10-2-4-12(5-3-10)14-9-17/h10-13,15-16,21H,1,6-9,14H2,2-5H3,(H,27,31);2-9H,1H3,(H,14,17)/b26-13+;
InChIKeyJMTRFVMLKRYAHJ-WDEXQARFSA-N
MW680.81 g/mol
LogP5.99
Rot. Bonds14

About N-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide

N-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide (PubChem CID 145424983) has the molecular formula C38H44N6O6 and a molecular weight of 680.81 g/mol. Its IUPAC name is N-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide.

Molecular Properties

Compound NameN-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide
PubChem CID145424983
Molecular FormulaC38H44N6O6
Molecular Weight680.81 g/mol
Exact Mass680.33
IUPAC NameN-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide
SMILESC=C1CC(/C=N/c2cc(OCCCC(=O)Nc3cc(C)n(C)c3)c(OC)cc2C=O)N(C)C1.Cn1cc(-c2ccc(NC=O)cc2)cc1C=O
InChIInChI=1S/C25H32N4O4.C13H12N2O2/c1-17-9-21(29(4)14-17)13-26-22-12-24(23(32-5)11-19(22)16-30)33-8-6-7-25(31)27-20-10-18(2)28(3)15-20;1-15-7-11(6-13(15)8-16)10-2-4-12(5-3-10)14-9-17/h10-13,15-16,21H,1,6-9,14H2,2-5H3,(H,27,31);2-9H,1H3,(H,14,17)/b26-13+;
InChIKeyJMTRFVMLKRYAHJ-WDEXQARFSA-N
XLogP5.99
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 55.99
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide with MolForge

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Related Compounds

4-[4-[[4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[2-(methylamino)ethyl]pyrrole-2-carboxamide
CID 145279784
4-(5-formamido-4-formyl-2-methoxyphenoxy)-N-(5-formyl-1-methylpyrrol-3-yl)butanamide
CID 178056548
N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]-4-[4-[5-[[(2S)-1-formylpiperidin-2-yl]methylideneamino]-2-hydroxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide;N-methylaniline
CID 178056483
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
methyl 3-[[5-[[4-[4-[4-formyl-2-methoxy-5-[(1-methyl-2,3-dihydroindol-2-yl)methylideneamino]phenoxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-benzofuran-2-carbonyl]amino]propanoate
CID 142617340
4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methyl-N-[1-methyl-5-(morpholine-4-carbonyl)pyrrol-3-yl]pyrrole-2-carboxamide
CID 129237508
5-[[(2E)-4-[4-[4-formyl-2-methoxy-5-[(1-methylpyrrolidin-2-yl)methylideneamino]phenoxy]butanoylamino]-2-methylpenta-2,4-dienoyl]amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 145325711
N-(1,5-dimethylpyrrol-3-yl)-4-methyl-4-(methyldisulfanyl)pentanamide;N-(5-formyl-1-methylpyrrol-3-yl)formamide;methanol
CID 142617315
N-[2-(diethylcarbamoyl)-1-benzofuran-5-yl]-4-[4-[5-[(1-formylpyrrolidin-2-yl)methylideneamino]-2-methoxy-4-methylphenoxy]butanoylamino]-1-methylpyrrole-2-carboxamide
CID 129237281
N-(4-acetamidophenyl)-4-[4-[[4-[4-[(2-methoxy-12-oxo-6,6a,7,8,9,10-hexahydro-5H-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxamide
CID 162489045
(6S,6aS)-6-hydroxy-2-methoxy-3-[4-[[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 135351225
prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-methylidene-3-[4-[[1-methyl-5-[[1-methyl-5-[3-(methylamino)propylcarbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]amino]-4-oxobutoxy]-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 169275966

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide?
The IUPAC name of N-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide (CID 145424983) is N-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide.
What is the SMILES notation for N-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide?
The canonical SMILES for N-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide is C=C1CC(/C=N/c2cc(OCCCC(=O)Nc3cc(C)n(C)c3)c(OC)cc2C=O)N(C)C1.Cn1cc(-c2ccc(NC=O)cc2)cc1C=O.
What is the InChIKey of N-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide?
The InChIKey is JMTRFVMLKRYAHJ-WDEXQARFSA-N. The full InChI is InChI=1S/C25H32N4O4.C13H12N2O2/c1-17-9-21(29(4)14-17)13-26-22-12-24(23(32-5)11-19(22)16-30)33-8-6-7-25(31)27-20-10-18(2)28(3)15-20;1-15-7-11(6-13(15)8-16)10-2-4-12(5-3-10)14-9-17/h10-13,15-16,21H,1,6-9,14H2,2-5H3,(H,27,31);2-9H,1H3,(H,14,17)/b26-13+;.
What are the key properties of N-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide?
N-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide has a molecular weight of 680.81 g/mol, XLogP of 5.99, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethylpyrrol-3-yl)-4-[4-formyl-2-methoxy-5-[(1-methyl-4-methylidenepyrrolidin-2-yl)methylideneamino]phenoxy]butanamide;N-[4-(5-formyl-1-methylpyrrol-3-yl)phenyl]formamide is sourced from PubChem (CID 145424983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).