5-(cyclohexylamino)benzo[h]isoquinoline-8-carboxylic acid

C20H20N2O2 — CID 137464064

IUPAC5-(cyclohexylamino)benzo[h]isoquinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)cc(NC1CCCCC1)c1ccncc12
InChIInChI=1S/C20H20N2O2/c23-20(24)13-6-7-16-14(10-13)11-19(17-8-9-21-12-18(16)17)22-15-4-2-1-3-5-15/h6-12,15,22H,1-5H2,(H,23,24)
InChIKeyNGARCCHRBHOWAH-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.83
Rot. Bonds3

About 5-(cyclohexylamino)benzo[h]isoquinoline-8-carboxylic acid

5-(cyclohexylamino)benzo[h]isoquinoline-8-carboxylic acid (PubChem CID 137464064) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 5-(cyclohexylamino)benzo[h]isoquinoline-8-carboxylic acid.

Molecular Properties

Compound Name5-(cyclohexylamino)benzo[h]isoquinoline-8-carboxylic acid
PubChem CID137464064
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name5-(cyclohexylamino)benzo[h]isoquinoline-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)cc(NC1CCCCC1)c1ccncc12
InChIInChI=1S/C20H20N2O2/c23-20(24)13-6-7-16-14(10-13)11-19(17-8-9-21-12-18(16)17)22-15-4-2-1-3-5-15/h6-12,15,22H,1-5H2,(H,23,24)
InChIKeyNGARCCHRBHOWAH-UHFFFAOYSA-N
XLogP4.83
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylamino)benzo[h]isoquinoline-8-carboxylic acid?
The IUPAC name of 5-(cyclohexylamino)benzo[h]isoquinoline-8-carboxylic acid (CID 137464064) is 5-(cyclohexylamino)benzo[h]isoquinoline-8-carboxylic acid.
What is the SMILES notation for 5-(cyclohexylamino)benzo[h]isoquinoline-8-carboxylic acid?
The canonical SMILES for 5-(cyclohexylamino)benzo[h]isoquinoline-8-carboxylic acid is O=C(O)c1ccc2c(c1)cc(NC1CCCCC1)c1ccncc12.
What is the InChIKey of 5-(cyclohexylamino)benzo[h]isoquinoline-8-carboxylic acid?
The InChIKey is NGARCCHRBHOWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c23-20(24)13-6-7-16-14(10-13)11-19(17-8-9-21-12-18(16)17)22-15-4-2-1-3-5-15/h6-12,15,22H,1-5H2,(H,23,24).
What are the key properties of 5-(cyclohexylamino)benzo[h]isoquinoline-8-carboxylic acid?
5-(cyclohexylamino)benzo[h]isoquinoline-8-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylamino)benzo[h]isoquinoline-8-carboxylic acid is sourced from PubChem (CID 137464064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).