6-(4-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

C30H30N4O3 — CID 135875730

IUPAC6-(4-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCC(=O)c1ccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)cc1
InChIInChI=1S/C30H30N4O3/c1-20(35)22-7-11-24(12-8-22)32-25-13-14-26-27(17-25)28(30(37)33-29(26)36)18-31-23-9-5-21(6-10-23)19-34-15-3-2-4-16-34/h5-14,17-18,32H,2-4,15-16,19H2,1H3,(H2,33,36,37)/b31-18+
InChIKeyYSALHWCFIFUNAF-FDAWAROLSA-N
MW494.60 g/mol
LogP5.92
Rot. Bonds7

About 6-(4-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

6-(4-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135875730) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is 6-(4-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(4-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135875730
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Name6-(4-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCC(=O)c1ccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)cc1
InChIInChI=1S/C30H30N4O3/c1-20(35)22-7-11-24(12-8-22)32-25-13-14-26-27(17-25)28(30(37)33-29(26)36)18-31-23-9-5-21(6-10-23)19-34-15-3-2-4-16-34/h5-14,17-18,32H,2-4,15-16,19H2,1H3,(H2,33,36,37)/b31-18+
InChIKeyYSALHWCFIFUNAF-FDAWAROLSA-N
XLogP5.92
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(4-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
N-[(4Z)-4-({[4-(4-methylpiperazin-1-yl)phenyl]amino}methylidene)-1,3-dioxo-1,2,3,4-tetrahydroisoquinolin-6-yl]benzenesulfonamide
CID 135875747
(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

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-(4-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135875730) is 6-(4-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(4-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-(4-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is CC(=O)c1ccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)cc1.
What is the InChIKey of 6-(4-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is YSALHWCFIFUNAF-FDAWAROLSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-20(35)22-7-11-24(12-8-22)32-25-13-14-26-27(17-25)28(30(37)33-29(26)36)18-31-23-9-5-21(6-10-23)19-34-15-3-2-4-16-34/h5-14,17-18,32H,2-4,15-16,19H2,1H3,(H2,33,36,37)/b31-18+.
What are the key properties of 6-(4-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
6-(4-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 494.60 g/mol, XLogP of 5.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetylanilino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135875730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).