methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate

C22H23N3O6 — CID 177154162

IUPACmethyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate
SMILESC/C=N\N1Cc2c(Oc3ccc(OC)cc3)cccc2C(O)=C1C(=O)NCC(=O)OC
InChIInChI=1S/C22H23N3O6/c1-4-24-25-13-17-16(21(27)20(25)22(28)23-12-19(26)30-3)6-5-7-18(17)31-15-10-8-14(29-2)9-11-15/h4-11,27H,12-13H2,1-3H3,(H,23,28)/b24-4-
InChIKeyOIEGYOHCYVLORV-QDPJQKAKSA-N
MW425.44 g/mol
LogP2.82
Rot. Bonds7

About methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate

methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate (PubChem CID 177154162) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate
PubChem CID177154162
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Namemethyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate
SMILESC/C=N\N1Cc2c(Oc3ccc(OC)cc3)cccc2C(O)=C1C(=O)NCC(=O)OC
InChIInChI=1S/C22H23N3O6/c1-4-24-25-13-17-16(21(27)20(25)22(28)23-12-19(26)30-3)6-5-7-18(17)31-15-10-8-14(29-2)9-11-15/h4-11,27H,12-13H2,1-3H3,(H,23,28)/b24-4-
InChIKeyOIEGYOHCYVLORV-QDPJQKAKSA-N
XLogP2.82
TPSA109.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate (CID 177154162) is methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate is C/C=N\N1Cc2c(Oc3ccc(OC)cc3)cccc2C(O)=C1C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate?
The InChIKey is OIEGYOHCYVLORV-QDPJQKAKSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-4-24-25-13-17-16(21(27)20(25)22(28)23-12-19(26)30-3)6-5-7-18(17)31-15-10-8-14(29-2)9-11-15/h4-11,27H,12-13H2,1-3H3,(H,23,28)/b24-4-.
What are the key properties of methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate?
methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate has a molecular weight of 425.44 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(Z)-ethylideneamino]-4-hydroxy-8-(4-methoxyphenoxy)-1H-isoquinoline-3-carbonyl]amino]acetate is sourced from PubChem (CID 177154162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).