4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile

C29H27N5O2 — CID 135875728

IUPAC4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)cc1
InChIInChI=1S/C29H27N5O2/c30-17-20-4-10-23(11-5-20)32-24-12-13-25-26(16-24)27(29(36)33-28(25)35)18-31-22-8-6-21(7-9-22)19-34-14-2-1-3-15-34/h4-13,16,18,32H,1-3,14-15,19H2,(H2,33,35,36)/b31-18+
InChIKeyJPYFDPSTGBICQV-FDAWAROLSA-N
MW477.57 g/mol
LogP5.59
Rot. Bonds6

About 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile

4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile (PubChem CID 135875728) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile
PubChem CID135875728
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)cc1
InChIInChI=1S/C29H27N5O2/c30-17-20-4-10-23(11-5-20)32-24-12-13-25-26(16-24)27(29(36)33-28(25)35)18-31-22-8-6-21(7-9-22)19-34-14-2-1-3-15-34/h4-13,16,18,32H,1-3,14-15,19H2,(H2,33,35,36)/b31-18+
InChIKeyJPYFDPSTGBICQV-FDAWAROLSA-N
XLogP5.59
TPSA104.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-6-[(3-acetylphenyl)amino]-4-({[4-(4-methylpiperazin-1-yl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135610893
(4Z)-6-Anilino-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylene)isoquinoline-1,3(2H,4H)-dione
CID 135875719
(4Z)-6-[(4-methylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875722
(4Z)-6-[(3-acetylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875729
4-{[(4Z)-1,3-dioxo-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino}benzamide
CID 135875738
(4Z)-4-[({4-[(dimethylamino)methyl]phenyl}amino)methylidene]-6-(phenylamino)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875749
(4Z)-4-[({4-[(dimethylamino)methyl]phenyl}amino)methylidene]-6-[(3-acetylphenyl)amino]-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875752
(4Z)-4-({[4-(3,5-dimethylpiperazin-1-yl)phenyl]amino}methylidene)-6-[(3-acetylphenyl)amino]-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875753
(4Z)-6-[(2-methylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875720
2-{[(4Z)-1,3-dioxo-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino}benzonitrile
CID 135875726
3-{[(4Z)-1,3-dioxo-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino}benzonitrile
CID 135875727
(4Z)-6-[(4-acetylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875730

Frequently Asked Questions

What is the IUPAC name of 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile?
The IUPAC name of 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile (CID 135875728) is 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile?
The canonical SMILES for 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile is N#Cc1ccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)cc1.
What is the InChIKey of 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile?
The InChIKey is JPYFDPSTGBICQV-FDAWAROLSA-N. The full InChI is InChI=1S/C29H27N5O2/c30-17-20-4-10-23(11-5-20)32-24-12-13-25-26(16-24)27(29(36)33-28(25)35)18-31-22-8-6-21(7-9-22)19-34-14-2-1-3-15-34/h4-13,16,18,32H,1-3,14-15,19H2,(H2,33,35,36)/b31-18+.
What are the key properties of 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile?
4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile has a molecular weight of 477.57 g/mol, XLogP of 5.59, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-hydroxy-1-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-6-yl]amino]benzonitrile is sourced from PubChem (CID 135875728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).