1-(4-acetylpiperazin-1-yl)-6-methoxy-4-phenylisoquinoline-3-carbonitrile;6-methoxy-4-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)isoquinoline-3-carbonitrile

C49H45N9O3 — CID 143023339

IUPAC1-(4-acetylpiperazin-1-yl)-6-methoxy-4-phenylisoquinoline-3-carbonitrile;6-methoxy-4-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)isoquinoline-3-carbonitrile
SMILESCOc1ccc2c(N3CCN(C(C)=O)CC3)nc(C#N)c(-c3ccccc3)c2c1.COc1ccc2c(N3CCN(c4ccncc4)CC3)nc(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C26H23N5O.C23H22N4O2/c1-32-21-7-8-22-23(17-21)25(19-5-3-2-4-6-19)24(18-27)29-26(22)31-15-13-30(14-16-31)20-9-11-28-12-10-20;1-16(28)26-10-12-27(13-11-26)23-19-9-8-18(29-2)14-20(19)22(21(15-24)25-23)17-6-4-3-5-7-17/h2-12,17H,13-16H2,1H3;3-9,14H,10-13H2,1-2H3
InChIKeyKFSWESAYSWCYRA-UHFFFAOYSA-N
MW807.96 g/mol
LogP7.95
Rot. Bonds7

About 1-(4-acetylpiperazin-1-yl)-6-methoxy-4-phenylisoquinoline-3-carbonitrile;6-methoxy-4-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)isoquinoline-3-carbonitrile

1-(4-acetylpiperazin-1-yl)-6-methoxy-4-phenylisoquinoline-3-carbonitrile;6-methoxy-4-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)isoquinoline-3-carbonitrile (PubChem CID 143023339) has the molecular formula C49H45N9O3 and a molecular weight of 807.96 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-6-methoxy-4-phenylisoquinoline-3-carbonitrile;6-methoxy-4-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)isoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-6-methoxy-4-phenylisoquinoline-3-carbonitrile;6-methoxy-4-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)isoquinoline-3-carbonitrile
PubChem CID143023339
Molecular FormulaC49H45N9O3
Molecular Weight807.96 g/mol
Exact Mass807.36
IUPAC Name1-(4-acetylpiperazin-1-yl)-6-methoxy-4-phenylisoquinoline-3-carbonitrile;6-methoxy-4-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)isoquinoline-3-carbonitrile
SMILESCOc1ccc2c(N3CCN(C(C)=O)CC3)nc(C#N)c(-c3ccccc3)c2c1.COc1ccc2c(N3CCN(c4ccncc4)CC3)nc(C#N)c(-c3ccccc3)c2c1
InChIInChI=1S/C26H23N5O.C23H22N4O2/c1-32-21-7-8-22-23(17-21)25(19-5-3-2-4-6-19)24(18-27)29-26(22)31-15-13-30(14-16-31)20-9-11-28-12-10-20;1-16(28)26-10-12-27(13-11-26)23-19-9-8-18(29-2)14-20(19)22(21(15-24)25-23)17-6-4-3-5-7-17/h2-12,17H,13-16H2,1H3;3-9,14H,10-13H2,1-2H3
InChIKeyKFSWESAYSWCYRA-UHFFFAOYSA-N
XLogP7.95
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.96
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 1-(4-acetylpiperazin-1-yl)-6-methoxy-4-phenylisoquinoline-3-carbonitrile;6-methoxy-4-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)isoquinoline-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-6-methoxy-4-phenylisoquinoline-3-carbonitrile;6-methoxy-4-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)isoquinoline-3-carbonitrile?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-6-methoxy-4-phenylisoquinoline-3-carbonitrile;6-methoxy-4-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)isoquinoline-3-carbonitrile (CID 143023339) is 1-(4-acetylpiperazin-1-yl)-6-methoxy-4-phenylisoquinoline-3-carbonitrile;6-methoxy-4-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)isoquinoline-3-carbonitrile.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-6-methoxy-4-phenylisoquinoline-3-carbonitrile;6-methoxy-4-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)isoquinoline-3-carbonitrile?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-6-methoxy-4-phenylisoquinoline-3-carbonitrile;6-methoxy-4-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)isoquinoline-3-carbonitrile is COc1ccc2c(N3CCN(C(C)=O)CC3)nc(C#N)c(-c3ccccc3)c2c1.COc1ccc2c(N3CCN(c4ccncc4)CC3)nc(C#N)c(-c3ccccc3)c2c1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-6-methoxy-4-phenylisoquinoline-3-carbonitrile;6-methoxy-4-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)isoquinoline-3-carbonitrile?
The InChIKey is KFSWESAYSWCYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O.C23H22N4O2/c1-32-21-7-8-22-23(17-21)25(19-5-3-2-4-6-19)24(18-27)29-26(22)31-15-13-30(14-16-31)20-9-11-28-12-10-20;1-16(28)26-10-12-27(13-11-26)23-19-9-8-18(29-2)14-20(19)22(21(15-24)25-23)17-6-4-3-5-7-17/h2-12,17H,13-16H2,1H3;3-9,14H,10-13H2,1-2H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-6-methoxy-4-phenylisoquinoline-3-carbonitrile;6-methoxy-4-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)isoquinoline-3-carbonitrile?
1-(4-acetylpiperazin-1-yl)-6-methoxy-4-phenylisoquinoline-3-carbonitrile;6-methoxy-4-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)isoquinoline-3-carbonitrile has a molecular weight of 807.96 g/mol, XLogP of 7.95, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-6-methoxy-4-phenylisoquinoline-3-carbonitrile;6-methoxy-4-phenyl-1-(4-pyridin-4-ylpiperazin-1-yl)isoquinoline-3-carbonitrile is sourced from PubChem (CID 143023339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).