2,2-bis[(4-hydroxy-1-methoxyisoquinoline-3-carbonyl)amino]acetic acid

C24H20N4O8 — CID 87120561

IUPAC2,2-bis[(4-hydroxy-1-methoxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESCOc1nc(C(=O)NC(NC(=O)c2nc(OC)c3ccccc3c2O)C(=O)O)c(O)c2ccccc12
InChIInChI=1S/C24H20N4O8/c1-35-22-13-9-5-3-7-11(13)17(29)15(25-22)20(31)27-19(24(33)34)28-21(32)16-18(30)12-8-4-6-10-14(12)23(26-16)36-2/h3-10,19,29-30H,1-2H3,(H,27,31)(H,28,32)(H,33,34)
InChIKeyGTZSHKWKTBZGHD-UHFFFAOYSA-N
MW492.44 g/mol
LogP1.78
Rot. Bonds7

About 2,2-bis[(4-hydroxy-1-methoxyisoquinoline-3-carbonyl)amino]acetic acid

2,2-bis[(4-hydroxy-1-methoxyisoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 87120561) has the molecular formula C24H20N4O8 and a molecular weight of 492.44 g/mol. Its IUPAC name is 2,2-bis[(4-hydroxy-1-methoxyisoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2,2-bis[(4-hydroxy-1-methoxyisoquinoline-3-carbonyl)amino]acetic acid
PubChem CID87120561
Molecular FormulaC24H20N4O8
Molecular Weight492.44 g/mol
Exact Mass492.13
IUPAC Name2,2-bis[(4-hydroxy-1-methoxyisoquinoline-3-carbonyl)amino]acetic acid
SMILESCOc1nc(C(=O)NC(NC(=O)c2nc(OC)c3ccccc3c2O)C(=O)O)c(O)c2ccccc12
InChIInChI=1S/C24H20N4O8/c1-35-22-13-9-5-3-7-11(13)17(29)15(25-22)20(31)27-19(24(33)34)28-21(32)16-18(30)12-8-4-6-10-14(12)23(26-16)36-2/h3-10,19,29-30H,1-2H3,(H,27,31)(H,28,32)(H,33,34)
InChIKeyGTZSHKWKTBZGHD-UHFFFAOYSA-N
XLogP1.78
TPSA180.20 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.44
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-bis[(1-chloro-4-hydroxybenzo[g]isoquinoline-3-carbonyl)amino]acetic acid
CID 87120832
3,4-dimethoxyisoquinoline-1-carboxylic acid
CID 91217863
N-[(R)-(4-methoxyphenyl)-phenylmethyl]isoquinoline-1-carboxamide
CID 52786837
2,2-dibenzamidoacetic acid
CID 12521150
2-[[1-(4-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11348825
4-hydroxy-1-(3-methoxyphenoxy)isoquinoline-3-carboxamide
CID 69411086
N-benzhydryl-2,6-dimethoxypyridine-3-carboxamide
CID 10269225
2-[(1-cyano-4-hydroxy-8-phenoxyisoquinoline-3-carbonyl)amino]propanoic acid
CID 67110270
2-[[4-hydroxy-1-(4-methoxyphenyl)sulfanylisoquinoline-3-carbonyl]amino]acetic acid
CID 66712820
(2S)-2-[(1-chloro-4-hydroxyisoquinoline-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 87120350
2-[[1-(3-fluorophenoxy)-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid
CID 11222006
2-[(1-methoxyisoquinoline-3-carbonyl)amino]propanediamide
CID 56820586

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(4-hydroxy-1-methoxyisoquinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 2,2-bis[(4-hydroxy-1-methoxyisoquinoline-3-carbonyl)amino]acetic acid (CID 87120561) is 2,2-bis[(4-hydroxy-1-methoxyisoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2,2-bis[(4-hydroxy-1-methoxyisoquinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2,2-bis[(4-hydroxy-1-methoxyisoquinoline-3-carbonyl)amino]acetic acid is COc1nc(C(=O)NC(NC(=O)c2nc(OC)c3ccccc3c2O)C(=O)O)c(O)c2ccccc12.
What is the InChIKey of 2,2-bis[(4-hydroxy-1-methoxyisoquinoline-3-carbonyl)amino]acetic acid?
The InChIKey is GTZSHKWKTBZGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O8/c1-35-22-13-9-5-3-7-11(13)17(29)15(25-22)20(31)27-19(24(33)34)28-21(32)16-18(30)12-8-4-6-10-14(12)23(26-16)36-2/h3-10,19,29-30H,1-2H3,(H,27,31)(H,28,32)(H,33,34).
What are the key properties of 2,2-bis[(4-hydroxy-1-methoxyisoquinoline-3-carbonyl)amino]acetic acid?
2,2-bis[(4-hydroxy-1-methoxyisoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 492.44 g/mol, XLogP of 1.78, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(4-hydroxy-1-methoxyisoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 87120561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).