2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid

C35H28N6O9 — CID 69177064

IUPAC2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Nc2ccccc2)c2ccccc2c1O.O=C(O)CNC(=O)c1ncc2ccc(Oc3cccnc3)cc2c1O
InChIInChI=1S/C18H15N3O4.C17H13N3O5/c22-14(23)10-19-18(25)15-16(24)12-8-4-5-9-13(12)17(21-15)20-11-6-2-1-3-7-11;21-14(22)9-20-17(24)15-16(23)13-6-11(4-3-10(13)7-19-15)25-12-2-1-5-18-8-12/h1-9,24H,10H2,(H,19,25)(H,20,21)(H,22,23);1-8,23H,9H2,(H,20,24)(H,21,22)
InChIKeyHPWUBWZALMVJGW-UHFFFAOYSA-N
MW676.64 g/mol
LogP4.44
Rot. Bonds10

About 2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid

2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 69177064) has the molecular formula C35H28N6O9 and a molecular weight of 676.64 g/mol. Its IUPAC name is 2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid
PubChem CID69177064
Molecular FormulaC35H28N6O9
Molecular Weight676.64 g/mol
Exact Mass676.19
IUPAC Name2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(Nc2ccccc2)c2ccccc2c1O.O=C(O)CNC(=O)c1ncc2ccc(Oc3cccnc3)cc2c1O
InChIInChI=1S/C18H15N3O4.C17H13N3O5/c22-14(23)10-19-18(25)15-16(24)12-8-4-5-9-13(12)17(21-15)20-11-6-2-1-3-7-11;21-14(22)9-20-17(24)15-16(23)13-6-11(4-3-10(13)7-19-15)25-12-2-1-5-18-8-12/h1-9,24H,10H2,(H,19,25)(H,20,21)(H,22,23);1-8,23H,9H2,(H,20,24)(H,21,22)
InChIKeyHPWUBWZALMVJGW-UHFFFAOYSA-N
XLogP4.44
TPSA233.19 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.64
LogP ≤ 54.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid (CID 69177064) is 2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1nc(Nc2ccccc2)c2ccccc2c1O.O=C(O)CNC(=O)c1ncc2ccc(Oc3cccnc3)cc2c1O.
What is the InChIKey of 2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid?
The InChIKey is HPWUBWZALMVJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4.C17H13N3O5/c22-14(23)10-19-18(25)15-16(24)12-8-4-5-9-13(12)17(21-15)20-11-6-2-1-3-7-11;21-14(22)9-20-17(24)15-16(23)13-6-11(4-3-10(13)7-19-15)25-12-2-1-5-18-8-12/h1-9,24H,10H2,(H,19,25)(H,20,21)(H,22,23);1-8,23H,9H2,(H,20,24)(H,21,22).
What are the key properties of 2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid?
2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 676.64 g/mol, XLogP of 4.44, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-anilino-4-hydroxyisoquinoline-3-carbonyl)amino]acetic acid;2-[(4-hydroxy-6-pyridin-3-yloxyisoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 69177064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).