6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide

C34H40N8O4 — CID 127045744

IUPAC6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide
SMILESCN(C)c1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)cn2)cc1
InChIInChI=1S/C34H40N8O4/c1-39(2)29-11-6-24(7-12-29)5-9-26-10-8-25(21-36-26)32(43)37-27-20-31(41(4)22-27)34(45)38-28-19-30(40(3)23-28)33(44)35-13-14-42-15-17-46-18-16-42/h5-12,19-23H,13-18H2,1-4H3,(H,35,44)(H,37,43)(H,38,45)/b9-5+
InChIKeyRQNDAOUESFJLAH-WEVVVXLNSA-N
MW624.75 g/mol
LogP3.56
Rot. Bonds11

About 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide

6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide (PubChem CID 127045744) has the molecular formula C34H40N8O4 and a molecular weight of 624.75 g/mol. Its IUPAC name is 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide
PubChem CID127045744
Molecular FormulaC34H40N8O4
Molecular Weight624.75 g/mol
Exact Mass624.32
IUPAC Name6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide
SMILESCN(C)c1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)cn2)cc1
InChIInChI=1S/C34H40N8O4/c1-39(2)29-11-6-24(7-12-29)5-9-26-10-8-25(21-36-26)32(43)37-27-20-31(41(4)22-27)34(45)38-28-19-30(40(3)23-28)33(44)35-13-14-42-15-17-46-18-16-42/h5-12,19-23H,13-18H2,1-4H3,(H,35,44)(H,37,43)(H,38,45)/b9-5+
InChIKeyRQNDAOUESFJLAH-WEVVVXLNSA-N
XLogP3.56
TPSA125.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.75
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide (CID 127045744) is 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide is CN(C)c1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C)c4)n(C)c3)cn2)cc1.
What is the InChIKey of 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide?
The InChIKey is RQNDAOUESFJLAH-WEVVVXLNSA-N. The full InChI is InChI=1S/C34H40N8O4/c1-39(2)29-11-6-24(7-12-29)5-9-26-10-8-25(21-36-26)32(43)37-27-20-31(41(4)22-27)34(45)38-28-19-30(40(3)23-28)33(44)35-13-14-42-15-17-46-18-16-42/h5-12,19-23H,13-18H2,1-4H3,(H,35,44)(H,37,43)(H,38,45)/b9-5+.
What are the key properties of 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide?
6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide has a molecular weight of 624.75 g/mol, XLogP of 3.56, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 127045744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).