2-[[4-hydroxy-1-methoxy-7-(4-phenoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid

C25H20N2O7 — CID 163321764

IUPAC2-[[4-hydroxy-1-methoxy-7-(4-phenoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc12
InChIInChI=1S/C25H20N2O7/c1-32-25-20-13-18(11-12-19(20)23(30)22(27-25)24(31)26-14-21(28)29)34-17-9-7-16(8-10-17)33-15-5-3-2-4-6-15/h2-13,30H,14H2,1H3,(H,26,31)(H,28,29)
InChIKeyNUAFQTOBMYYSNS-UHFFFAOYSA-N
MW460.44 g/mol
LogP4.35
Rot. Bonds8

About 2-[[4-hydroxy-1-methoxy-7-(4-phenoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-1-methoxy-7-(4-phenoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 163321764) has the molecular formula C25H20N2O7 and a molecular weight of 460.44 g/mol. Its IUPAC name is 2-[[4-hydroxy-1-methoxy-7-(4-phenoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-1-methoxy-7-(4-phenoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
PubChem CID163321764
Molecular FormulaC25H20N2O7
Molecular Weight460.44 g/mol
Exact Mass460.13
IUPAC Name2-[[4-hydroxy-1-methoxy-7-(4-phenoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid
SMILESCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc12
InChIInChI=1S/C25H20N2O7/c1-32-25-20-13-18(11-12-19(20)23(30)22(27-25)24(31)26-14-21(28)29)34-17-9-7-16(8-10-17)33-15-5-3-2-4-6-15/h2-13,30H,14H2,1H3,(H,26,31)(H,28,29)
InChIKeyNUAFQTOBMYYSNS-UHFFFAOYSA-N
XLogP4.35
TPSA127.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-1-methoxy-7-(4-phenoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-1-methoxy-7-(4-phenoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid (CID 163321764) is 2-[[4-hydroxy-1-methoxy-7-(4-phenoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-1-methoxy-7-(4-phenoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-1-methoxy-7-(4-phenoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid is COc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc12.
What is the InChIKey of 2-[[4-hydroxy-1-methoxy-7-(4-phenoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is NUAFQTOBMYYSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O7/c1-32-25-20-13-18(11-12-19(20)23(30)22(27-25)24(31)26-14-21(28)29)34-17-9-7-16(8-10-17)33-15-5-3-2-4-6-15/h2-13,30H,14H2,1H3,(H,26,31)(H,28,29).
What are the key properties of 2-[[4-hydroxy-1-methoxy-7-(4-phenoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-1-methoxy-7-(4-phenoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 460.44 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-1-methoxy-7-(4-phenoxyphenoxy)isoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 163321764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).