1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide

About 1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide

1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide (PubChem CID 170326009) has the molecular formula C38H41N7O3 and a molecular weight of 643.79 g/mol. Its IUPAC name is 1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide.

Molecular Properties

Compound Name	1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
PubChem CID	170326009
Molecular Formula	C38H41N7O3
Molecular Weight	643.79 g/mol
Exact Mass	643.33
IUPAC Name	1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
SMILES	Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cc1C(=O)NCCCCN1CCCC1
InChI	InChI=1S/C38H41N7O3/c1-43-26-32(22-34(43)37(47)39-17-5-6-18-45-19-7-8-20-45)42-38(48)35-23-31(25-44(35)2)41-36(46)29-15-13-27(14-16-29)11-12-28-21-30-9-3-4-10-33(30)40-24-28/h3-4,9-16,21-26H,5-8,17-20H2,1-2H3,(H,39,47)(H,41,46)(H,42,48)/b12-11+
InChIKey	WLRIHVSOCCEMNZ-VAWYXSNFSA-N
XLogP	6.19
TPSA	113.29 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?

The IUPAC name of 1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide (CID 170326009) is 1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide.

What is the SMILES notation for 1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?

The canonical SMILES for 1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide is Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cc1C(=O)NCCCCN1CCCC1.

What is the InChIKey of 1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?

The InChIKey is WLRIHVSOCCEMNZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C38H41N7O3/c1-43-26-32(22-34(43)37(47)39-17-5-6-18-45-19-7-8-20-45)42-38(48)35-23-31(25-44(35)2)41-36(46)29-15-13-27(14-16-29)11-12-28-21-30-9-3-4-10-33(30)40-24-28/h3-4,9-16,21-26H,5-8,17-20H2,1-2H3,(H,39,47)(H,41,46)(H,42,48)/b12-11+.

What are the key properties of 1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide?

1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide has a molecular weight of 643.79 g/mol, XLogP of 6.19, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide is sourced from PubChem (CID 170326009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).