1-[(4Z,5Z)-4-ethylidene-5-(1-pyrrol-1-ylethylidene)-1H-pyrrol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione

C27H27N5O2 — CID 142987062

IUPAC1-[(4Z,5Z)-4-ethylidene-5-(1-pyrrol-1-ylethylidene)-1H-pyrrol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione
SMILESC/C=c1/c(C(=O)C(=O)N2CCN(c3nccc4ccccc34)CC2)c[nH]/c1=C(/C)n1cccc1
InChIInChI=1S/C27H27N5O2/c1-3-21-23(18-29-24(21)19(2)30-12-6-7-13-30)25(33)27(34)32-16-14-31(15-17-32)26-22-9-5-4-8-20(22)10-11-28-26/h3-13,18,29H,14-17H2,1-2H3/b21-3-,24-19-
InChIKeyQCXQWSOSKIUPRG-GQYXRDBGSA-N
MW453.55 g/mol
LogP2.37
Rot. Bonds4

About 1-[(4Z,5Z)-4-ethylidene-5-(1-pyrrol-1-ylethylidene)-1H-pyrrol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione

1-[(4Z,5Z)-4-ethylidene-5-(1-pyrrol-1-ylethylidene)-1H-pyrrol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 142987062) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-[(4Z,5Z)-4-ethylidene-5-(1-pyrrol-1-ylethylidene)-1H-pyrrol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(4Z,5Z)-4-ethylidene-5-(1-pyrrol-1-ylethylidene)-1H-pyrrol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione
PubChem CID142987062
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name1-[(4Z,5Z)-4-ethylidene-5-(1-pyrrol-1-ylethylidene)-1H-pyrrol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione
SMILESC/C=c1/c(C(=O)C(=O)N2CCN(c3nccc4ccccc34)CC2)c[nH]/c1=C(/C)n1cccc1
InChIInChI=1S/C27H27N5O2/c1-3-21-23(18-29-24(21)19(2)30-12-6-7-13-30)25(33)27(34)32-16-14-31(15-17-32)26-22-9-5-4-8-20(22)10-11-28-26/h3-13,18,29H,14-17H2,1-2H3/b21-3-,24-19-
InChIKeyQCXQWSOSKIUPRG-GQYXRDBGSA-N
XLogP2.37
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4Z,5Z)-4-ethylidene-5-(1-pyrrol-1-ylethylidene)-1H-pyrrol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione with MolForge

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Related Compounds

1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-(4-methoxy-7-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 153179425
1-(8-bromo-5-methoxy-4,9-dimethyl-1H-azonin-3-yl)-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione
CID 142987043
1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 5279754
2-[amino-[(Z)-[[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-(methylideneamino)methylidene]amino]amino]acetic acid
CID 88928359
methyl 2-[3-[3-[2-(4-isoquinolin-1-ylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-indol-7-yl]-1H-1,2,4-triazol-5-yl]acetate
CID 5279769
1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone
CID 97133893
1-(4-methylpiperazin-1-yl)isoquinoline
CID 4687476
1-(4-isoquinolin-1-ylpiperazin-1-yl)-2-[4-methoxy-7-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 5279759
[3-[3-(4-isoquinolin-1-ylpiperazin-1-yl)buta-1,3-dien-2-yl]-4-methyl-1H-indol-7-yl]methanimine
CID 142987049
(2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone
CID 138383185
2-(3-fluorophenyl)-1-(4-isoquinolin-1-ylpiperazin-1-yl)ethanone
CID 110711471
4-isoquinolin-1-ylthiomorpholine
CID 171328602

Frequently Asked Questions

What is the IUPAC name of 1-[(4Z,5Z)-4-ethylidene-5-(1-pyrrol-1-ylethylidene)-1H-pyrrol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[(4Z,5Z)-4-ethylidene-5-(1-pyrrol-1-ylethylidene)-1H-pyrrol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione (CID 142987062) is 1-[(4Z,5Z)-4-ethylidene-5-(1-pyrrol-1-ylethylidene)-1H-pyrrol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(4Z,5Z)-4-ethylidene-5-(1-pyrrol-1-ylethylidene)-1H-pyrrol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(4Z,5Z)-4-ethylidene-5-(1-pyrrol-1-ylethylidene)-1H-pyrrol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione is C/C=c1/c(C(=O)C(=O)N2CCN(c3nccc4ccccc34)CC2)c[nH]/c1=C(/C)n1cccc1.
What is the InChIKey of 1-[(4Z,5Z)-4-ethylidene-5-(1-pyrrol-1-ylethylidene)-1H-pyrrol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is QCXQWSOSKIUPRG-GQYXRDBGSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-3-21-23(18-29-24(21)19(2)30-12-6-7-13-30)25(33)27(34)32-16-14-31(15-17-32)26-22-9-5-4-8-20(22)10-11-28-26/h3-13,18,29H,14-17H2,1-2H3/b21-3-,24-19-.
What are the key properties of 1-[(4Z,5Z)-4-ethylidene-5-(1-pyrrol-1-ylethylidene)-1H-pyrrol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione?
1-[(4Z,5Z)-4-ethylidene-5-(1-pyrrol-1-ylethylidene)-1H-pyrrol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 453.55 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z,5Z)-4-ethylidene-5-(1-pyrrol-1-ylethylidene)-1H-pyrrol-3-yl]-2-(4-isoquinolin-1-ylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 142987062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).