5-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide

C35H41N7O5 — CID 56931696

IUPAC5-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide
SMILESCOc1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C(C)C)c4)n(C)c3)nc2)cc1
InChIInChI=1S/C35H41N7O5/c1-24(2)42-23-28(20-32(42)34(44)36-13-14-41-15-17-47-18-16-41)39-35(45)31-19-27(22-40(31)3)38-33(43)30-12-9-26(21-37-30)6-5-25-7-10-29(46-4)11-8-25/h5-12,19-24H,13-18H2,1-4H3,(H,36,44)(H,38,43)(H,39,45)/b6-5+
InChIKeyLQAKDRZLFJJDFI-AATRIKPKSA-N
MW639.76 g/mol
LogP4.55
Rot. Bonds12

About 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide

5-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide (PubChem CID 56931696) has the molecular formula C35H41N7O5 and a molecular weight of 639.76 g/mol. Its IUPAC name is 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide
PubChem CID56931696
Molecular FormulaC35H41N7O5
Molecular Weight639.76 g/mol
Exact Mass639.32
IUPAC Name5-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide
SMILESCOc1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C(C)C)c4)n(C)c3)nc2)cc1
InChIInChI=1S/C35H41N7O5/c1-24(2)42-23-28(20-32(42)34(44)36-13-14-41-15-17-47-18-16-41)39-35(45)31-19-27(22-40(31)3)38-33(43)30-12-9-26(21-37-30)6-5-25-7-10-29(46-4)11-8-25/h5-12,19-24H,13-18H2,1-4H3,(H,36,44)(H,38,43)(H,39,45)/b6-5+
InChIKeyLQAKDRZLFJJDFI-AATRIKPKSA-N
XLogP4.55
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.76
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide?
The IUPAC name of 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide (CID 56931696) is 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide is COc1ccc(/C=C/c2ccc(C(=O)Nc3cc(C(=O)Nc4cc(C(=O)NCCN5CCOCC5)n(C(C)C)c4)n(C)c3)nc2)cc1.
What is the InChIKey of 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide?
The InChIKey is LQAKDRZLFJJDFI-AATRIKPKSA-N. The full InChI is InChI=1S/C35H41N7O5/c1-24(2)42-23-28(20-32(42)34(44)36-13-14-41-15-17-47-18-16-41)39-35(45)31-19-27(22-40(31)3)38-33(43)30-12-9-26(21-37-30)6-5-25-7-10-29(46-4)11-8-25/h5-12,19-24H,13-18H2,1-4H3,(H,36,44)(H,38,43)(H,39,45)/b6-5+.
What are the key properties of 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide?
5-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide has a molecular weight of 639.76 g/mol, XLogP of 4.55, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 56931696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).