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

C37H39N7O5 — CID 23730381

IUPAC2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]quinoline-6-carboxamide
SMILESCOc1ccc(/C=C/c2ccc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCN6CCOCC6)n(C)c5)n(C)c4)ccc3n2)cc1
InChIInChI=1S/C37H39N7O5/c1-42-24-30(21-33(42)36(46)38-14-15-44-16-18-49-19-17-44)41-37(47)34-22-29(23-43(34)2)40-35(45)27-8-13-32-26(20-27)7-10-28(39-32)9-4-25-5-11-31(48-3)12-6-25/h4-13,20-24H,14-19H2,1-3H3,(H,38,46)(H,40,45)(H,41,47)/b9-4+
InChIKeyLAANJSAVYUGKNO-RUDMXATFSA-N
MW661.76 g/mol
LogP4.66
Rot. Bonds11

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

2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]quinoline-6-carboxamide (PubChem CID 23730381) has the molecular formula C37H39N7O5 and a molecular weight of 661.76 g/mol. Its IUPAC name is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]quinoline-6-carboxamide
PubChem CID23730381
Molecular FormulaC37H39N7O5
Molecular Weight661.76 g/mol
Exact Mass661.30
IUPAC Name2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]quinoline-6-carboxamide
SMILESCOc1ccc(/C=C/c2ccc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCN6CCOCC6)n(C)c5)n(C)c4)ccc3n2)cc1
InChIInChI=1S/C37H39N7O5/c1-42-24-30(21-33(42)36(46)38-14-15-44-16-18-49-19-17-44)41-37(47)34-22-29(23-43(34)2)40-35(45)27-8-13-32-26(20-27)7-10-28(39-32)9-4-25-5-11-31(48-3)12-6-25/h4-13,20-24H,14-19H2,1-3H3,(H,38,46)(H,40,45)(H,41,47)/b9-4+
InChIKeyLAANJSAVYUGKNO-RUDMXATFSA-N
XLogP4.66
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.76
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]quinoline-6-carboxamide?
The IUPAC name of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]quinoline-6-carboxamide (CID 23730381) is 2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]quinoline-6-carboxamide.
What is the SMILES notation for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]quinoline-6-carboxamide?
The canonical SMILES for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]quinoline-6-carboxamide is COc1ccc(/C=C/c2ccc3cc(C(=O)Nc4cc(C(=O)Nc5cc(C(=O)NCCN6CCOCC6)n(C)c5)n(C)c4)ccc3n2)cc1.
What is the InChIKey of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]quinoline-6-carboxamide?
The InChIKey is LAANJSAVYUGKNO-RUDMXATFSA-N. The full InChI is InChI=1S/C37H39N7O5/c1-42-24-30(21-33(42)36(46)38-14-15-44-16-18-49-19-17-44)41-37(47)34-22-29(23-43(34)2)40-35(45)27-8-13-32-26(20-27)7-10-28(39-32)9-4-25-5-11-31(48-3)12-6-25/h4-13,20-24H,14-19H2,1-3H3,(H,38,46)(H,40,45)(H,41,47)/b9-4+.
What are the key properties of 2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]quinoline-6-carboxamide?
2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]quinoline-6-carboxamide has a molecular weight of 661.76 g/mol, XLogP of 4.66, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]quinoline-6-carboxamide is sourced from PubChem (CID 23730381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).