[3-[3-(4-isoquinolin-1-ylpiperazin-1-yl)buta-1,3-dien-2-yl]-4-methyl-1H-indol-7-yl]methanimine

C27H27N5 — CID 142987049

IUPAC[3-[3-(4-isoquinolin-1-ylpiperazin-1-yl)buta-1,3-dien-2-yl]-4-methyl-1H-indol-7-yl]methanimine
SMILES[H]/N=C/c1ccc(C)c2c(C(=C)C(=C)N3CCN(c4nccc5ccccc45)CC3)c[nH]c12
InChIInChI=1S/C27H27N5/c1-18-8-9-22(16-28)26-25(18)24(17-30-26)19(2)20(3)31-12-14-32(15-13-31)27-23-7-5-4-6-21(23)10-11-29-27/h4-11,16-17,28,30H,2-3,12-15H2,1H3/b28-16+
InChIKeyNGXNHTPYWONWKM-LQKURTRISA-N
MW421.55 g/mol
LogP5.37
Rot. Bonds5

About [3-[3-(4-isoquinolin-1-ylpiperazin-1-yl)buta-1,3-dien-2-yl]-4-methyl-1H-indol-7-yl]methanimine

[3-[3-(4-isoquinolin-1-ylpiperazin-1-yl)buta-1,3-dien-2-yl]-4-methyl-1H-indol-7-yl]methanimine (PubChem CID 142987049) has the molecular formula C27H27N5 and a molecular weight of 421.55 g/mol. Its IUPAC name is [3-[3-(4-isoquinolin-1-ylpiperazin-1-yl)buta-1,3-dien-2-yl]-4-methyl-1H-indol-7-yl]methanimine.

Molecular Properties

Compound Name[3-[3-(4-isoquinolin-1-ylpiperazin-1-yl)buta-1,3-dien-2-yl]-4-methyl-1H-indol-7-yl]methanimine
PubChem CID142987049
Molecular FormulaC27H27N5
Molecular Weight421.55 g/mol
Exact Mass421.23
IUPAC Name[3-[3-(4-isoquinolin-1-ylpiperazin-1-yl)buta-1,3-dien-2-yl]-4-methyl-1H-indol-7-yl]methanimine
SMILES[H]/N=C/c1ccc(C)c2c(C(=C)C(=C)N3CCN(c4nccc5ccccc45)CC3)c[nH]c12
InChIInChI=1S/C27H27N5/c1-18-8-9-22(16-28)26-25(18)24(17-30-26)19(2)20(3)31-12-14-32(15-13-31)27-23-7-5-4-6-21(23)10-11-29-27/h4-11,16-17,28,30H,2-3,12-15H2,1H3/b28-16+
InChIKeyNGXNHTPYWONWKM-LQKURTRISA-N
XLogP5.37
TPSA59.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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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-[(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
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
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-(4-methylpiperazin-1-yl)isoquinoline
CID 4687476
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
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
(2,6-dimethylpyrimidin-4-yl)-(4-isoquinolin-1-yl-1,4-diazepan-1-yl)methanone
CID 138383185
4-isoquinolin-1-ylthiomorpholine
CID 171328602
1-[(6S)-6-hydroxy-4-isoquinolin-1-yl-1,4-diazepan-1-yl]ethanone
CID 97133893
1-[(3S)-3-methylpiperazin-1-yl]isoquinoline
CID 104977385

Frequently Asked Questions

What is the IUPAC name of [3-[3-(4-isoquinolin-1-ylpiperazin-1-yl)buta-1,3-dien-2-yl]-4-methyl-1H-indol-7-yl]methanimine?
The IUPAC name of [3-[3-(4-isoquinolin-1-ylpiperazin-1-yl)buta-1,3-dien-2-yl]-4-methyl-1H-indol-7-yl]methanimine (CID 142987049) is [3-[3-(4-isoquinolin-1-ylpiperazin-1-yl)buta-1,3-dien-2-yl]-4-methyl-1H-indol-7-yl]methanimine.
What is the SMILES notation for [3-[3-(4-isoquinolin-1-ylpiperazin-1-yl)buta-1,3-dien-2-yl]-4-methyl-1H-indol-7-yl]methanimine?
The canonical SMILES for [3-[3-(4-isoquinolin-1-ylpiperazin-1-yl)buta-1,3-dien-2-yl]-4-methyl-1H-indol-7-yl]methanimine is [H]/N=C/c1ccc(C)c2c(C(=C)C(=C)N3CCN(c4nccc5ccccc45)CC3)c[nH]c12.
What is the InChIKey of [3-[3-(4-isoquinolin-1-ylpiperazin-1-yl)buta-1,3-dien-2-yl]-4-methyl-1H-indol-7-yl]methanimine?
The InChIKey is NGXNHTPYWONWKM-LQKURTRISA-N. The full InChI is InChI=1S/C27H27N5/c1-18-8-9-22(16-28)26-25(18)24(17-30-26)19(2)20(3)31-12-14-32(15-13-31)27-23-7-5-4-6-21(23)10-11-29-27/h4-11,16-17,28,30H,2-3,12-15H2,1H3/b28-16+.
What are the key properties of [3-[3-(4-isoquinolin-1-ylpiperazin-1-yl)buta-1,3-dien-2-yl]-4-methyl-1H-indol-7-yl]methanimine?
[3-[3-(4-isoquinolin-1-ylpiperazin-1-yl)buta-1,3-dien-2-yl]-4-methyl-1H-indol-7-yl]methanimine has a molecular weight of 421.55 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(4-isoquinolin-1-ylpiperazin-1-yl)buta-1,3-dien-2-yl]-4-methyl-1H-indol-7-yl]methanimine is sourced from PubChem (CID 142987049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).