methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carboxylate

C26H29N3O3 — CID 177153377

IUPACmethyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carboxylate
SMILESC/C=N\N1C(C(=O)OC)=C(O)c2ccc(N3CCC(c4ccccc4)CC3)cc2/C1=C\C
InChIInChI=1S/C26H29N3O3/c1-4-23-22-17-20(28-15-13-19(14-16-28)18-9-7-6-8-10-18)11-12-21(22)25(30)24(26(31)32-3)29(23)27-5-2/h4-12,17,19,30H,13-16H2,1-3H3/b23-4+,27-5-
InChIKeyBUOYNPAZKNMKCD-VNRXSDCISA-N
MW431.54 g/mol
LogP5.15
Rot. Bonds4

About methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carboxylate

methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carboxylate (PubChem CID 177153377) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carboxylate
PubChem CID177153377
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Namemethyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carboxylate
SMILESC/C=N\N1C(C(=O)OC)=C(O)c2ccc(N3CCC(c4ccccc4)CC3)cc2/C1=C\C
InChIInChI=1S/C26H29N3O3/c1-4-23-22-17-20(28-15-13-19(14-16-28)18-9-7-6-8-10-18)11-12-21(22)25(30)24(26(31)32-3)29(23)27-5-2/h4-12,17,19,30H,13-16H2,1-3H3/b23-4+,27-5-
InChIKeyBUOYNPAZKNMKCD-VNRXSDCISA-N
XLogP5.15
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carboxylate?
The IUPAC name of methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carboxylate (CID 177153377) is methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carboxylate is C/C=N\N1C(C(=O)OC)=C(O)c2ccc(N3CCC(c4ccccc4)CC3)cc2/C1=C\C.
What is the InChIKey of methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carboxylate?
The InChIKey is BUOYNPAZKNMKCD-VNRXSDCISA-N. The full InChI is InChI=1S/C26H29N3O3/c1-4-23-22-17-20(28-15-13-19(14-16-28)18-9-7-6-8-10-18)11-12-21(22)25(30)24(26(31)32-3)29(23)27-5-2/h4-12,17,19,30H,13-16H2,1-3H3/b23-4+,27-5-.
What are the key properties of methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carboxylate?
methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carboxylate has a molecular weight of 431.54 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-1-ethylidene-2-[(Z)-ethylideneamino]-4-hydroxy-7-(4-phenylpiperidin-1-yl)isoquinoline-3-carboxylate is sourced from PubChem (CID 177153377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).