6-(1,3-benzodioxol-5-ylamino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

C29H28N4O4 — CID 135875744

IUPAC6-(1,3-benzodioxol-5-ylamino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(Nc3ccc4c(c3)OCO4)ccc12
InChIInChI=1S/C29H28N4O4/c34-28-23-10-8-21(31-22-9-11-26-27(15-22)37-18-36-26)14-24(23)25(29(35)32-28)16-30-20-6-4-19(5-7-20)17-33-12-2-1-3-13-33/h4-11,14-16,31H,1-3,12-13,17-18H2,(H2,32,34,35)/b30-16+
InChIKeyJZOROTYJCAKXBW-OKCVXOCRSA-N
MW496.57 g/mol
LogP5.44
Rot. Bonds6

About 6-(1,3-benzodioxol-5-ylamino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

6-(1,3-benzodioxol-5-ylamino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135875744) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylamino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylamino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135875744
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name6-(1,3-benzodioxol-5-ylamino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(Nc3ccc4c(c3)OCO4)ccc12
InChIInChI=1S/C29H28N4O4/c34-28-23-10-8-21(31-22-9-11-26-27(15-22)37-18-36-26)14-24(23)25(29(35)32-28)16-30-20-6-4-19(5-7-20)17-33-12-2-1-3-13-33/h4-11,14-16,31H,1-3,12-13,17-18H2,(H2,32,34,35)/b30-16+
InChIKeyJZOROTYJCAKXBW-OKCVXOCRSA-N
XLogP5.44
TPSA99.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(1,3-benzodioxol-5-ylamino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one with MolForge

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Related Compounds

6-(3-acetylanilino)-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
CID 135875752
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19513308
2-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)iminomethyl]-3-hydroxyisoquinolin-1-one
CID 2339246
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-4-hydroxy-5-(piperidin-1-ylmethyl)pyran-2-one
CID 71708631
3-(piperidin-1-ylmethyl)-5H-phenanthridin-6-one
CID 10286231
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
5-[[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-4-nitrophenyl]hydrazinylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 137035005
N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 42930384
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070
5-methyl-3-[4-(piperidin-1-ylmethyl)phenyl]-2H-isoquinolin-1-one
CID 71736446
N'-(1,3-benzodioxol-5-yl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]oxamide
CID 5305801

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylamino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-(1,3-benzodioxol-5-ylamino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135875744) is 6-(1,3-benzodioxol-5-ylamino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylamino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylamino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2cc(Nc3ccc4c(c3)OCO4)ccc12.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylamino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is JZOROTYJCAKXBW-OKCVXOCRSA-N. The full InChI is InChI=1S/C29H28N4O4/c34-28-23-10-8-21(31-22-9-11-26-27(15-22)37-18-36-26)14-24(23)25(29(35)32-28)16-30-20-6-4-19(5-7-20)17-33-12-2-1-3-13-33/h4-11,14-16,31H,1-3,12-13,17-18H2,(H2,32,34,35)/b30-16+.
What are the key properties of 6-(1,3-benzodioxol-5-ylamino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
6-(1,3-benzodioxol-5-ylamino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 496.57 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylamino)-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135875744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).