1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide

C38H41N7O4 — CID 56839169

IUPAC1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
SMILESCC(C)n1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C38H41N7O4/c1-26(2)45-25-32(22-35(45)37(47)39-14-15-44-16-18-49-19-17-44)42-38(48)34-21-31(24-43(34)3)41-36(46)29-12-10-27(11-13-29)8-9-28-20-30-6-4-5-7-33(30)40-23-28/h4-13,20-26H,14-19H2,1-3H3,(H,39,47)(H,41,46)(H,42,48)/b9-8+
InChIKeyMAJPEOBJMWLNPB-CMDGGOBGSA-N
MW659.79 g/mol
LogP5.69
Rot. Bonds11

About 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide

1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide (PubChem CID 56839169) has the molecular formula C38H41N7O4 and a molecular weight of 659.79 g/mol. Its IUPAC name is 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
PubChem CID56839169
Molecular FormulaC38H41N7O4
Molecular Weight659.79 g/mol
Exact Mass659.32
IUPAC Name1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
SMILESCC(C)n1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C38H41N7O4/c1-26(2)45-25-32(22-35(45)37(47)39-14-15-44-16-18-49-19-17-44)42-38(48)34-21-31(24-43(34)3)41-36(46)29-12-10-27(11-13-29)8-9-28-20-30-6-4-5-7-33(30)40-23-28/h4-13,20-26H,14-19H2,1-3H3,(H,39,47)(H,41,46)(H,42,48)/b9-8+
InChIKeyMAJPEOBJMWLNPB-CMDGGOBGSA-N
XLogP5.69
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide (CID 56839169) is 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide is CC(C)n1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
The InChIKey is MAJPEOBJMWLNPB-CMDGGOBGSA-N. The full InChI is InChI=1S/C38H41N7O4/c1-26(2)45-25-32(22-35(45)37(47)39-14-15-44-16-18-49-19-17-44)42-38(48)34-21-31(24-43(34)3)41-36(46)29-12-10-27(11-13-29)8-9-28-20-30-6-4-5-7-33(30)40-23-28/h4-13,20-26H,14-19H2,1-3H3,(H,39,47)(H,41,46)(H,42,48)/b9-8+.
What are the key properties of 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?
1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide has a molecular weight of 659.79 g/mol, XLogP of 5.69, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[5-(2-morpholin-4-ylethylcarbamoyl)-1-propan-2-ylpyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide is sourced from PubChem (CID 56839169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).