2-[[1-[(dimethylamino)methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid

C21H21N3O5 — CID 155782288

IUPAC2-[[1-[(dimethylamino)methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCN(C)Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C21H21N3O5/c1-24(2)12-17-16-10-14(29-13-6-4-3-5-7-13)8-9-15(16)20(27)19(23-17)21(28)22-11-18(25)26/h3-10,27H,11-12H2,1-2H3,(H,22,28)(H,25,26)
InChIKeyBRRGUPOHOWABRY-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.61
Rot. Bonds7

About 2-[[1-[(dimethylamino)methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid

2-[[1-[(dimethylamino)methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 155782288) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[[1-[(dimethylamino)methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(dimethylamino)methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID155782288
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name2-[[1-[(dimethylamino)methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCN(C)Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12
InChIInChI=1S/C21H21N3O5/c1-24(2)12-17-16-10-14(29-13-6-4-3-5-7-13)8-9-15(16)20(27)19(23-17)21(28)22-11-18(25)26/h3-10,27H,11-12H2,1-2H3,(H,22,28)(H,25,26)
InChIKeyBRRGUPOHOWABRY-UHFFFAOYSA-N
XLogP2.61
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(dimethylamino)methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(dimethylamino)methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid (CID 155782288) is 2-[[1-[(dimethylamino)methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(dimethylamino)methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(dimethylamino)methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid is CN(C)Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12.
What is the InChIKey of 2-[[1-[(dimethylamino)methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is BRRGUPOHOWABRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-24(2)12-17-16-10-14(29-13-6-4-3-5-7-13)8-9-15(16)20(27)19(23-17)21(28)22-11-18(25)26/h3-10,27H,11-12H2,1-2H3,(H,22,28)(H,25,26).
What are the key properties of 2-[[1-[(dimethylamino)methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid?
2-[[1-[(dimethylamino)methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 395.42 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(dimethylamino)methyl]-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 155782288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).