[4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone

C22H35N5O — CID 142349483

IUPAC[4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone
SMILESC/C=C\C=C(/C)N1CCN(C(=O)c2cc(CN3CCN(C)CC3)cn2C)CC1
InChIInChI=1S/C22H35N5O/c1-5-6-7-19(2)26-12-14-27(15-13-26)22(28)21-16-20(17-24(21)4)18-25-10-8-23(3)9-11-25/h5-7,16-17H,8-15,18H2,1-4H3/b6-5-,19-7+
InChIKeyBWKYDZXHPZFTMO-RTCKQPGJSA-N
MW385.56 g/mol
LogP2.01
Rot. Bonds5

About [4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone

[4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone (PubChem CID 142349483) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is [4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone
PubChem CID142349483
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name[4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone
SMILESC/C=C\C=C(/C)N1CCN(C(=O)c2cc(CN3CCN(C)CC3)cn2C)CC1
InChIInChI=1S/C22H35N5O/c1-5-6-7-19(2)26-12-14-27(15-13-26)22(28)21-16-20(17-24(21)4)18-25-10-8-23(3)9-11-25/h5-7,16-17H,8-15,18H2,1-4H3/b6-5-,19-7+
InChIKeyBWKYDZXHPZFTMO-RTCKQPGJSA-N
XLogP2.01
TPSA34.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone with MolForge

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Related Compounds

[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-[(2E)-4-fluoropenta-2,4-dien-2-yl]piperazin-1-yl]methanone
CID 134515496
(1,4-dimethylpyrrol-2-yl)-[4-[(2E)-penta-2,4-dien-2-yl]piperazin-1-yl]methanone
CID 134515429
(4-iodo-1-methylpyrrol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 168680016
1-[1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrrol-3-yl]ethanone
CID 86911417
(4-chloro-1-methylpyrrol-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 56810688
(4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 43643113
[4-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-1-methylpyrrol-2-yl]-[4-(3-isocyanophenyl)piperazin-1-yl]methanone
CID 153300010
1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone
CID 43411268
(4-ethylpiperazin-1-yl)-(1-methyl-4-phenylpyrrol-2-yl)methanone
CID 53014171
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6471079
3-[4-(4-chloro-1-methylpyrrole-2-carbonyl)piperazin-1-yl]propanoic acid
CID 43522122
N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-chloro-1-methylpyrrole-2-carboxamide
CID 136521083

Frequently Asked Questions

What is the IUPAC name of [4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone?
The IUPAC name of [4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone (CID 142349483) is [4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone.
What is the SMILES notation for [4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone?
The canonical SMILES for [4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone is C/C=C\C=C(/C)N1CCN(C(=O)c2cc(CN3CCN(C)CC3)cn2C)CC1.
What is the InChIKey of [4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone?
The InChIKey is BWKYDZXHPZFTMO-RTCKQPGJSA-N. The full InChI is InChI=1S/C22H35N5O/c1-5-6-7-19(2)26-12-14-27(15-13-26)22(28)21-16-20(17-24(21)4)18-25-10-8-23(3)9-11-25/h5-7,16-17H,8-15,18H2,1-4H3/b6-5-,19-7+.
What are the key properties of [4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone?
[4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone has a molecular weight of 385.56 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E,4Z)-hexa-2,4-dien-2-yl]piperazin-1-yl]-[1-methyl-4-[(4-methylpiperazin-1-yl)methyl]pyrrol-2-yl]methanone is sourced from PubChem (CID 142349483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).