2,2-bis[(1-chloro-4-hydroxybenzo[g]isoquinoline-3-carbonyl)amino]acetic acid

C30H18Cl2N4O6 — CID 87120832

IUPAC2,2-bis[(1-chloro-4-hydroxybenzo[g]isoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(NC(NC(=O)c1nc(Cl)c2cc3ccccc3cc2c1O)C(=O)O)c1nc(Cl)c2cc3ccccc3cc2c1O
InChIInChI=1S/C30H18Cl2N4O6/c31-25-19-11-15-7-3-1-5-13(15)9-17(19)23(37)21(33-25)28(39)35-27(30(41)42)36-29(40)22-24(38)18-10-14-6-2-4-8-16(14)12-20(18)26(32)34-22/h1-12,27,37-38H,(H,35,39)(H,36,40)(H,41,42)
InChIKeyVPUOEDIZQTZCIQ-UHFFFAOYSA-N
MW601.40 g/mol
LogP5.38
Rot. Bonds5

About 2,2-bis[(1-chloro-4-hydroxybenzo[g]isoquinoline-3-carbonyl)amino]acetic acid

2,2-bis[(1-chloro-4-hydroxybenzo[g]isoquinoline-3-carbonyl)amino]acetic acid (PubChem CID 87120832) has the molecular formula C30H18Cl2N4O6 and a molecular weight of 601.40 g/mol. Its IUPAC name is 2,2-bis[(1-chloro-4-hydroxybenzo[g]isoquinoline-3-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2,2-bis[(1-chloro-4-hydroxybenzo[g]isoquinoline-3-carbonyl)amino]acetic acid
PubChem CID87120832
Molecular FormulaC30H18Cl2N4O6
Molecular Weight601.40 g/mol
Exact Mass600.06
IUPAC Name2,2-bis[(1-chloro-4-hydroxybenzo[g]isoquinoline-3-carbonyl)amino]acetic acid
SMILESO=C(NC(NC(=O)c1nc(Cl)c2cc3ccccc3cc2c1O)C(=O)O)c1nc(Cl)c2cc3ccccc3cc2c1O
InChIInChI=1S/C30H18Cl2N4O6/c31-25-19-11-15-7-3-1-5-13(15)9-17(19)23(37)21(33-25)28(39)35-27(30(41)42)36-29(40)22-24(38)18-10-14-6-2-4-8-16(14)12-20(18)26(32)34-22/h1-12,27,37-38H,(H,35,39)(H,36,40)(H,41,42)
InChIKeyVPUOEDIZQTZCIQ-UHFFFAOYSA-N
XLogP5.38
TPSA161.74 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.40
LogP ≤ 55.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(1-chloro-4-hydroxybenzo[g]isoquinoline-3-carbonyl)amino]acetic acid?
The IUPAC name of 2,2-bis[(1-chloro-4-hydroxybenzo[g]isoquinoline-3-carbonyl)amino]acetic acid (CID 87120832) is 2,2-bis[(1-chloro-4-hydroxybenzo[g]isoquinoline-3-carbonyl)amino]acetic acid.
What is the SMILES notation for 2,2-bis[(1-chloro-4-hydroxybenzo[g]isoquinoline-3-carbonyl)amino]acetic acid?
The canonical SMILES for 2,2-bis[(1-chloro-4-hydroxybenzo[g]isoquinoline-3-carbonyl)amino]acetic acid is O=C(NC(NC(=O)c1nc(Cl)c2cc3ccccc3cc2c1O)C(=O)O)c1nc(Cl)c2cc3ccccc3cc2c1O.
What is the InChIKey of 2,2-bis[(1-chloro-4-hydroxybenzo[g]isoquinoline-3-carbonyl)amino]acetic acid?
The InChIKey is VPUOEDIZQTZCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18Cl2N4O6/c31-25-19-11-15-7-3-1-5-13(15)9-17(19)23(37)21(33-25)28(39)35-27(30(41)42)36-29(40)22-24(38)18-10-14-6-2-4-8-16(14)12-20(18)26(32)34-22/h1-12,27,37-38H,(H,35,39)(H,36,40)(H,41,42).
What are the key properties of 2,2-bis[(1-chloro-4-hydroxybenzo[g]isoquinoline-3-carbonyl)amino]acetic acid?
2,2-bis[(1-chloro-4-hydroxybenzo[g]isoquinoline-3-carbonyl)amino]acetic acid has a molecular weight of 601.40 g/mol, XLogP of 5.38, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(1-chloro-4-hydroxybenzo[g]isoquinoline-3-carbonyl)amino]acetic acid is sourced from PubChem (CID 87120832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).