5-[(E)-2-(2-formamido-5-methylphenyl)prop-1-enyl]-2,4-dimethyl-N-(6-oxo-6-piperazin-1-ylhexyl)-1H-pyrrole-3-carboxamide

C28H39N5O3 — CID 143059241

IUPAC5-[(E)-2-(2-formamido-5-methylphenyl)prop-1-enyl]-2,4-dimethyl-N-(6-oxo-6-piperazin-1-ylhexyl)-1H-pyrrole-3-carboxamide
SMILESC/C(=C\c1[nH]c(C)c(C(=O)NCCCCCC(=O)N2CCNCC2)c1C)c1cc(C)ccc1NC=O
InChIInChI=1S/C28H39N5O3/c1-19-9-10-24(31-18-34)23(16-19)20(2)17-25-21(3)27(22(4)32-25)28(36)30-11-7-5-6-8-26(35)33-14-12-29-13-15-33/h9-10,16-18,29,32H,5-8,11-15H2,1-4H3,(H,30,36)(H,31,34)/b20-17+
InChIKeyWECAQSGVTSRUMA-LVZFUZTISA-N
MW493.65 g/mol
LogP3.79
Rot. Bonds11

About 5-[(E)-2-(2-formamido-5-methylphenyl)prop-1-enyl]-2,4-dimethyl-N-(6-oxo-6-piperazin-1-ylhexyl)-1H-pyrrole-3-carboxamide

5-[(E)-2-(2-formamido-5-methylphenyl)prop-1-enyl]-2,4-dimethyl-N-(6-oxo-6-piperazin-1-ylhexyl)-1H-pyrrole-3-carboxamide (PubChem CID 143059241) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 5-[(E)-2-(2-formamido-5-methylphenyl)prop-1-enyl]-2,4-dimethyl-N-(6-oxo-6-piperazin-1-ylhexyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(E)-2-(2-formamido-5-methylphenyl)prop-1-enyl]-2,4-dimethyl-N-(6-oxo-6-piperazin-1-ylhexyl)-1H-pyrrole-3-carboxamide
PubChem CID143059241
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Name5-[(E)-2-(2-formamido-5-methylphenyl)prop-1-enyl]-2,4-dimethyl-N-(6-oxo-6-piperazin-1-ylhexyl)-1H-pyrrole-3-carboxamide
SMILESC/C(=C\c1[nH]c(C)c(C(=O)NCCCCCC(=O)N2CCNCC2)c1C)c1cc(C)ccc1NC=O
InChIInChI=1S/C28H39N5O3/c1-19-9-10-24(31-18-34)23(16-19)20(2)17-25-21(3)27(22(4)32-25)28(36)30-11-7-5-6-8-26(35)33-14-12-29-13-15-33/h9-10,16-18,29,32H,5-8,11-15H2,1-4H3,(H,30,36)(H,31,34)/b20-17+
InChIKeyWECAQSGVTSRUMA-LVZFUZTISA-N
XLogP3.79
TPSA106.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 155719114
N-[4-[3-[(2,6-dioxopiperidin-3-yl)-formylcarbamoyl]-4-methylanilino]butyl]-5-[(E)-2-(5-fluoro-2-formamidophenyl)prop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 134559773
3-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 28709214
1,10-di(piperazin-1-yl)decane-1,10-dione
CID 19981244
5-(methylamino)-1-piperazin-1-ylpentan-1-one
CID 154943058
2-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 106862040
6-(2,5-dioxopyrrol-1-yl)-N-(6-oxo-6-piperazin-1-ylhexyl)hexanamide
CID 176889453
4-(4-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 82086276
N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]benzamide
CID 119418551
N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide
CID 119414359
4-(4-methylphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39257144
3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 28708769

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2-formamido-5-methylphenyl)prop-1-enyl]-2,4-dimethyl-N-(6-oxo-6-piperazin-1-ylhexyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(E)-2-(2-formamido-5-methylphenyl)prop-1-enyl]-2,4-dimethyl-N-(6-oxo-6-piperazin-1-ylhexyl)-1H-pyrrole-3-carboxamide (CID 143059241) is 5-[(E)-2-(2-formamido-5-methylphenyl)prop-1-enyl]-2,4-dimethyl-N-(6-oxo-6-piperazin-1-ylhexyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(E)-2-(2-formamido-5-methylphenyl)prop-1-enyl]-2,4-dimethyl-N-(6-oxo-6-piperazin-1-ylhexyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(E)-2-(2-formamido-5-methylphenyl)prop-1-enyl]-2,4-dimethyl-N-(6-oxo-6-piperazin-1-ylhexyl)-1H-pyrrole-3-carboxamide is C/C(=C\c1[nH]c(C)c(C(=O)NCCCCCC(=O)N2CCNCC2)c1C)c1cc(C)ccc1NC=O.
What is the InChIKey of 5-[(E)-2-(2-formamido-5-methylphenyl)prop-1-enyl]-2,4-dimethyl-N-(6-oxo-6-piperazin-1-ylhexyl)-1H-pyrrole-3-carboxamide?
The InChIKey is WECAQSGVTSRUMA-LVZFUZTISA-N. The full InChI is InChI=1S/C28H39N5O3/c1-19-9-10-24(31-18-34)23(16-19)20(2)17-25-21(3)27(22(4)32-25)28(36)30-11-7-5-6-8-26(35)33-14-12-29-13-15-33/h9-10,16-18,29,32H,5-8,11-15H2,1-4H3,(H,30,36)(H,31,34)/b20-17+.
What are the key properties of 5-[(E)-2-(2-formamido-5-methylphenyl)prop-1-enyl]-2,4-dimethyl-N-(6-oxo-6-piperazin-1-ylhexyl)-1H-pyrrole-3-carboxamide?
5-[(E)-2-(2-formamido-5-methylphenyl)prop-1-enyl]-2,4-dimethyl-N-(6-oxo-6-piperazin-1-ylhexyl)-1H-pyrrole-3-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 3.79, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2-formamido-5-methylphenyl)prop-1-enyl]-2,4-dimethyl-N-(6-oxo-6-piperazin-1-ylhexyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 143059241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).