2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid

C21H18N4O6 — CID 68783485

IUPAC2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCN(C)c1nc2cc(Oc3ccc4c(O)c(C(=O)NCC(=O)O)ncc4c3)ccc2o1
InChIInChI=1S/C21H18N4O6/c1-25(2)21-24-15-8-13(4-6-16(15)31-21)30-12-3-5-14-11(7-12)9-22-18(19(14)28)20(29)23-10-17(26)27/h3-9,28H,10H2,1-2H3,(H,23,29)(H,26,27)
InChIKeyTUVMLXVDLJQCHT-UHFFFAOYSA-N
MW422.40 g/mol
LogP2.75
Rot. Bonds6

About 2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid

2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 68783485) has the molecular formula C21H18N4O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is 2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
PubChem CID68783485
Molecular FormulaC21H18N4O6
Molecular Weight422.40 g/mol
Exact Mass422.12
IUPAC Name2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
SMILESCN(C)c1nc2cc(Oc3ccc4c(O)c(C(=O)NCC(=O)O)ncc4c3)ccc2o1
InChIInChI=1S/C21H18N4O6/c1-25(2)21-24-15-8-13(4-6-16(15)31-21)30-12-3-5-14-11(7-12)9-22-18(19(14)28)20(29)23-10-17(26)27/h3-9,28H,10H2,1-2H3,(H,23,29)(H,26,27)
InChIKeyTUVMLXVDLJQCHT-UHFFFAOYSA-N
XLogP2.75
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid (CID 68783485) is 2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is CN(C)c1nc2cc(Oc3ccc4c(O)c(C(=O)NCC(=O)O)ncc4c3)ccc2o1.
What is the InChIKey of 2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is TUVMLXVDLJQCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6/c1-25(2)21-24-15-8-13(4-6-16(15)31-21)30-12-3-5-14-11(7-12)9-22-18(19(14)28)20(29)23-10-17(26)27/h3-9,28H,10H2,1-2H3,(H,23,29)(H,26,27).
What are the key properties of 2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid?
2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 422.40 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[[2-(dimethylamino)-1,3-benzoxazol-5-yl]oxy]-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 68783485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).