N-[3-(N-ethyl-3-methylanilino)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C32H39N3O4S — CID 46506275

IUPACN-[3-(N-ethyl-3-methylanilino)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN(CCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1ccc(SC)cc1)c1cccc(C)c1
InChIInChI=1S/C32H39N3O4S/c1-7-35(23-11-8-10-21(2)18-23)17-9-16-33-31(36)29-25-19-27(38-4)28(39-5)20-26(25)32(37)34(3)30(29)22-12-14-24(40-6)15-13-22/h8,10-15,18-20,29-30H,7,9,16-17H2,1-6H3,(H,33,36)
InChIKeyGVYFOQZZSSNXER-UHFFFAOYSA-N
MW561.75 g/mol
LogP5.68
Rot. Bonds11

About N-[3-(N-ethyl-3-methylanilino)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-[3-(N-ethyl-3-methylanilino)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 46506275) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is N-[3-(N-ethyl-3-methylanilino)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-ethyl-3-methylanilino)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID46506275
Molecular FormulaC32H39N3O4S
Molecular Weight561.75 g/mol
Exact Mass561.27
IUPAC NameN-[3-(N-ethyl-3-methylanilino)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCCN(CCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1ccc(SC)cc1)c1cccc(C)c1
InChIInChI=1S/C32H39N3O4S/c1-7-35(23-11-8-10-21(2)18-23)17-9-16-33-31(36)29-25-19-27(38-4)28(39-5)20-26(25)32(37)34(3)30(29)22-12-14-24(40-6)15-13-22/h8,10-15,18-20,29-30H,7,9,16-17H2,1-6H3,(H,33,36)
InChIKeyGVYFOQZZSSNXER-UHFFFAOYSA-N
XLogP5.68
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 46506275) is N-[3-(N-ethyl-3-methylanilino)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[3-(N-ethyl-3-methylanilino)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[3-(N-ethyl-3-methylanilino)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CCN(CCCNC(=O)C1c2cc(OC)c(OC)cc2C(=O)N(C)C1c1ccc(SC)cc1)c1cccc(C)c1.
What is the InChIKey of N-[3-(N-ethyl-3-methylanilino)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is GVYFOQZZSSNXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-7-35(23-11-8-10-21(2)18-23)17-9-16-33-31(36)29-25-19-27(38-4)28(39-5)20-26(25)32(37)34(3)30(29)22-12-14-24(40-6)15-13-22/h8,10-15,18-20,29-30H,7,9,16-17H2,1-6H3,(H,33,36).
What are the key properties of N-[3-(N-ethyl-3-methylanilino)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-[3-(N-ethyl-3-methylanilino)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 561.75 g/mol, XLogP of 5.68, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethyl-3-methylanilino)propyl]-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 46506275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).