4-[[4-[ethyl(propan-2-yl)amino]phenyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one

C29H31N3O3 — CID 4840463

IUPAC4-[[4-[ethyl(propan-2-yl)amino]phenyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
SMILESCCN(c1ccc(/N=C/c2c(O)n(Cc3ccc(OC)cc3)c(=O)c3ccccc23)cc1)C(C)C
InChIInChI=1S/C29H31N3O3/c1-5-31(20(2)3)23-14-12-22(13-15-23)30-18-27-25-8-6-7-9-26(25)28(33)32(29(27)34)19-21-10-16-24(35-4)17-11-21/h6-18,20,34H,5,19H2,1-4H3/b30-18+
InChIKeyMMNBLVKJCRYATO-UXHLAJHPSA-N
MW469.59 g/mol
LogP5.75
Rot. Bonds8

About 4-[[4-[ethyl(propan-2-yl)amino]phenyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one

4-[[4-[ethyl(propan-2-yl)amino]phenyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one (PubChem CID 4840463) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[[4-[ethyl(propan-2-yl)amino]phenyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name4-[[4-[ethyl(propan-2-yl)amino]phenyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
PubChem CID4840463
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name4-[[4-[ethyl(propan-2-yl)amino]phenyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
SMILESCCN(c1ccc(/N=C/c2c(O)n(Cc3ccc(OC)cc3)c(=O)c3ccccc23)cc1)C(C)C
InChIInChI=1S/C29H31N3O3/c1-5-31(20(2)3)23-14-12-22(13-15-23)30-18-27-25-8-6-7-9-26(25)28(33)32(29(27)34)19-21-10-16-24(35-4)17-11-21/h6-18,20,34H,5,19H2,1-4H3/b30-18+
InChIKeyMMNBLVKJCRYATO-UXHLAJHPSA-N
XLogP5.75
TPSA67.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[ethyl(propan-2-yl)amino]phenyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
The IUPAC name of 4-[[4-[ethyl(propan-2-yl)amino]phenyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one (CID 4840463) is 4-[[4-[ethyl(propan-2-yl)amino]phenyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one.
What is the SMILES notation for 4-[[4-[ethyl(propan-2-yl)amino]phenyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
The canonical SMILES for 4-[[4-[ethyl(propan-2-yl)amino]phenyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one is CCN(c1ccc(/N=C/c2c(O)n(Cc3ccc(OC)cc3)c(=O)c3ccccc23)cc1)C(C)C.
What is the InChIKey of 4-[[4-[ethyl(propan-2-yl)amino]phenyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
The InChIKey is MMNBLVKJCRYATO-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-5-31(20(2)3)23-14-12-22(13-15-23)30-18-27-25-8-6-7-9-26(25)28(33)32(29(27)34)19-21-10-16-24(35-4)17-11-21/h6-18,20,34H,5,19H2,1-4H3/b30-18+.
What are the key properties of 4-[[4-[ethyl(propan-2-yl)amino]phenyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one?
4-[[4-[ethyl(propan-2-yl)amino]phenyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one has a molecular weight of 469.59 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[ethyl(propan-2-yl)amino]phenyl]iminomethyl]-3-hydroxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one is sourced from PubChem (CID 4840463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).