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

C30H33N5O2 — CID 135875737

IUPAC6-[4-(dimethylamino)anilino]-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCN(C)c1ccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)cc1
InChIInChI=1S/C30H33N5O2/c1-34(2)25-13-10-23(11-14-25)32-24-12-15-26-27(18-24)28(30(37)33-29(26)36)19-31-22-8-6-21(7-9-22)20-35-16-4-3-5-17-35/h6-15,18-19,32H,3-5,16-17,20H2,1-2H3,(H2,33,36,37)/b31-19+
InChIKeyQMVFPPRLZMSQMO-ZCTHSVRISA-N
MW495.63 g/mol
LogP5.78
Rot. Bonds7

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

6-[4-(dimethylamino)anilino]-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135875737) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 6-[4-(dimethylamino)anilino]-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-(dimethylamino)anilino]-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135875737
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC Name6-[4-(dimethylamino)anilino]-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESCN(C)c1ccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)cc1
InChIInChI=1S/C30H33N5O2/c1-34(2)25-13-10-23(11-14-25)32-24-12-15-26-27(18-24)28(30(37)33-29(26)36)19-31-22-8-6-21(7-9-22)20-35-16-4-3-5-17-35/h6-15,18-19,32H,3-5,16-17,20H2,1-2H3,(H2,33,36,37)/b31-19+
InChIKeyQMVFPPRLZMSQMO-ZCTHSVRISA-N
XLogP5.78
TPSA83.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)anilino]-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-[4-(dimethylamino)anilino]-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135875737) is 6-[4-(dimethylamino)anilino]-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[4-(dimethylamino)anilino]-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[4-(dimethylamino)anilino]-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is CN(C)c1ccc(Nc2ccc3c(=O)[nH]c(O)c(/C=N/c4ccc(CN5CCCCC5)cc4)c3c2)cc1.
What is the InChIKey of 6-[4-(dimethylamino)anilino]-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is QMVFPPRLZMSQMO-ZCTHSVRISA-N. The full InChI is InChI=1S/C30H33N5O2/c1-34(2)25-13-10-23(11-14-25)32-24-12-15-26-27(18-24)28(30(37)33-29(26)36)19-31-22-8-6-21(7-9-22)20-35-16-4-3-5-17-35/h6-15,18-19,32H,3-5,16-17,20H2,1-2H3,(H2,33,36,37)/b31-19+.
What are the key properties of 6-[4-(dimethylamino)anilino]-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
6-[4-(dimethylamino)anilino]-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 495.63 g/mol, XLogP of 5.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)anilino]-3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135875737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).