N-[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]-4-[(E)-2-quinolin-3-ylethenyl]benzamide

C29H29N5O2 — CID 127052035

IUPACN-[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]-4-[(E)-2-quinolin-3-ylethenyl]benzamide
SMILESCN1CCN(C(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)CC1
InChIInChI=1S/C29H29N5O2/c1-32-13-15-34(16-14-32)29(36)27-18-25(20-33(27)2)31-28(35)23-11-9-21(10-12-23)7-8-22-17-24-5-3-4-6-26(24)30-19-22/h3-12,17-20H,13-16H2,1-2H3,(H,31,35)/b8-7+
InChIKeyZKODBOUVDYQRRZ-BQYQJAHWSA-N
MW479.58 g/mol
LogP4.38
Rot. Bonds5

About N-[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]-4-[(E)-2-quinolin-3-ylethenyl]benzamide

N-[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]-4-[(E)-2-quinolin-3-ylethenyl]benzamide (PubChem CID 127052035) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]-4-[(E)-2-quinolin-3-ylethenyl]benzamide.

Molecular Properties

Compound NameN-[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]-4-[(E)-2-quinolin-3-ylethenyl]benzamide
PubChem CID127052035
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC NameN-[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]-4-[(E)-2-quinolin-3-ylethenyl]benzamide
SMILESCN1CCN(C(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)CC1
InChIInChI=1S/C29H29N5O2/c1-32-13-15-34(16-14-32)29(36)27-18-25(20-33(27)2)31-28(35)23-11-9-21(10-12-23)7-8-22-17-24-5-3-4-6-26(24)30-19-22/h3-12,17-20H,13-16H2,1-2H3,(H,31,35)/b8-7+
InChIKeyZKODBOUVDYQRRZ-BQYQJAHWSA-N
XLogP4.38
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[5-[[3-imino-3-[2-(4-methylpiperazin-1-yl)ethylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
CID 170575806
N-[5-[[3-(2,2-difluoroethylamino)-3-iminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
CID 170326158
N-[5-[(6-amino-6-iminohexyl)carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
CID 170326031
N-[5-[[3-(butylamino)-3-butyliminopropyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
CID 170326163
N-[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]-4-[[4-[(E)-2-(4-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 155557108
N-[5-[[5-[4-(2-methoxyethoxy)piperidine-1-carbonyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine-3-carboxamide;sulfuric acid
CID 155540227
1-methyl-N-quinolin-3-yl-2,3-dihydroindole-5-carboxamide
CID 10447706
2-N,7-N-bis[1-methyl-5-[[1-methyl-5-(morpholine-4-carbonyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-9,10-dihydrophenanthrene-2,7-dicarboxamide
CID 101065003
5-(3-methylbutyl)-2-[[1-methyl-4-[[4-(2-quinolin-2-ylethenyl)benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 74111021
7-(diethylamino)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]quinoline-3-carboxamide
CID 169320062
4-methyl-N-quinolin-3-ylbenzamide
CID 974969

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]-4-[(E)-2-quinolin-3-ylethenyl]benzamide?
The IUPAC name of N-[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]-4-[(E)-2-quinolin-3-ylethenyl]benzamide (CID 127052035) is N-[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]-4-[(E)-2-quinolin-3-ylethenyl]benzamide.
What is the SMILES notation for N-[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]-4-[(E)-2-quinolin-3-ylethenyl]benzamide?
The canonical SMILES for N-[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]-4-[(E)-2-quinolin-3-ylethenyl]benzamide is CN1CCN(C(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)CC1.
What is the InChIKey of N-[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]-4-[(E)-2-quinolin-3-ylethenyl]benzamide?
The InChIKey is ZKODBOUVDYQRRZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-32-13-15-34(16-14-32)29(36)27-18-25(20-33(27)2)31-28(35)23-11-9-21(10-12-23)7-8-22-17-24-5-3-4-6-26(24)30-19-22/h3-12,17-20H,13-16H2,1-2H3,(H,31,35)/b8-7+.
What are the key properties of N-[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]-4-[(E)-2-quinolin-3-ylethenyl]benzamide?
N-[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]-4-[(E)-2-quinolin-3-ylethenyl]benzamide has a molecular weight of 479.58 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-5-(4-methylpiperazine-1-carbonyl)pyrrol-3-yl]-4-[(E)-2-quinolin-3-ylethenyl]benzamide is sourced from PubChem (CID 127052035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).