ethane;methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenyl-8-propylisoquinoline-3-carboxylate

C26H32N2O3 — CID 177154022

IUPACethane;methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenyl-8-propylisoquinoline-3-carboxylate
SMILESC/C=N\N1C(C(=O)OC)=C(O)c2ccc(-c3ccccc3)c(CCC)c2/C1=C\C.CC
InChIInChI=1S/C24H26N2O3.C2H6/c1-5-11-18-17(16-12-9-8-10-13-16)14-15-19-21(18)20(6-2)26(25-7-3)22(23(19)27)24(28)29-4;1-2/h6-10,12-15,27H,5,11H2,1-4H3;1-2H3/b20-6+,25-7-;
InChIKeySFQUYDSBYOESFM-MRICFVRISA-N
MW420.55 g/mol
LogP6.41
Rot. Bonds5

About ethane;methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenyl-8-propylisoquinoline-3-carboxylate

ethane;methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenyl-8-propylisoquinoline-3-carboxylate (PubChem CID 177154022) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is ethane;methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenyl-8-propylisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenyl-8-propylisoquinoline-3-carboxylate
PubChem CID177154022
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Nameethane;methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenyl-8-propylisoquinoline-3-carboxylate
SMILESC/C=N\N1C(C(=O)OC)=C(O)c2ccc(-c3ccccc3)c(CCC)c2/C1=C\C.CC
InChIInChI=1S/C24H26N2O3.C2H6/c1-5-11-18-17(16-12-9-8-10-13-16)14-15-19-21(18)20(6-2)26(25-7-3)22(23(19)27)24(28)29-4;1-2/h6-10,12-15,27H,5,11H2,1-4H3;1-2H3/b20-6+,25-7-;
InChIKeySFQUYDSBYOESFM-MRICFVRISA-N
XLogP6.41
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethane;methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenyl-8-propylisoquinoline-3-carboxylate?
The IUPAC name of ethane;methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenyl-8-propylisoquinoline-3-carboxylate (CID 177154022) is ethane;methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenyl-8-propylisoquinoline-3-carboxylate.
What is the SMILES notation for ethane;methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenyl-8-propylisoquinoline-3-carboxylate?
The canonical SMILES for ethane;methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenyl-8-propylisoquinoline-3-carboxylate is C/C=N\N1C(C(=O)OC)=C(O)c2ccc(-c3ccccc3)c(CCC)c2/C1=C\C.CC.
What is the InChIKey of ethane;methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenyl-8-propylisoquinoline-3-carboxylate?
The InChIKey is SFQUYDSBYOESFM-MRICFVRISA-N. The full InChI is InChI=1S/C24H26N2O3.C2H6/c1-5-11-18-17(16-12-9-8-10-13-16)14-15-19-21(18)20(6-2)26(25-7-3)22(23(19)27)24(28)29-4;1-2/h6-10,12-15,27H,5,11H2,1-4H3;1-2H3/b20-6+,25-7-;.
What are the key properties of ethane;methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenyl-8-propylisoquinoline-3-carboxylate?
ethane;methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenyl-8-propylisoquinoline-3-carboxylate has a molecular weight of 420.55 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-phenyl-8-propylisoquinoline-3-carboxylate is sourced from PubChem (CID 177154022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).