sodium 5-(cyclopropylamino)benzo[h]isoquinoline-8-carboxylate

C17H13N2NaO2 — CID 137464031

IUPACsodium 5-(cyclopropylamino)benzo[h]isoquinoline-8-carboxylate
SMILESO=C([O-])c1ccc2c(c1)cc(NC1CC1)c1ccncc12.[Na+]
InChIInChI=1S/C17H14N2O2.Na/c20-17(21)10-1-4-13-11(7-10)8-16(19-12-2-3-12)14-5-6-18-9-15(13)14;/h1,4-9,12,19H,2-3H2,(H,20,21);/q;+1/p-1
InChIKeyWEFVFWOQTFHTAT-UHFFFAOYSA-M
MW300.29 g/mol
LogP-0.67
Rot. Bonds3

About sodium 5-(cyclopropylamino)benzo[h]isoquinoline-8-carboxylate

sodium 5-(cyclopropylamino)benzo[h]isoquinoline-8-carboxylate (PubChem CID 137464031) has the molecular formula C17H13N2NaO2 and a molecular weight of 300.29 g/mol. Its IUPAC name is sodium 5-(cyclopropylamino)benzo[h]isoquinoline-8-carboxylate.

Molecular Properties

Compound Namesodium 5-(cyclopropylamino)benzo[h]isoquinoline-8-carboxylate
PubChem CID137464031
Molecular FormulaC17H13N2NaO2
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Namesodium 5-(cyclopropylamino)benzo[h]isoquinoline-8-carboxylate
SMILESO=C([O-])c1ccc2c(c1)cc(NC1CC1)c1ccncc12.[Na+]
InChIInChI=1S/C17H14N2O2.Na/c20-17(21)10-1-4-13-11(7-10)8-16(19-12-2-3-12)14-5-6-18-9-15(13)14;/h1,4-9,12,19H,2-3H2,(H,20,21);/q;+1/p-1
InChIKeyWEFVFWOQTFHTAT-UHFFFAOYSA-M
XLogP-0.67
TPSA65.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-nitrobenzo[h]isoquinoline-8-carboxylate
CID 171664083
5-[[(1S,3S)-3-chlorocyclohexyl]amino]benzo[c][2,6]naphthyridine-8-carboxylate
CID 138107673
1-[5-(cyclopropylamino)benzo[c][2,6]naphthyridin-8-yl]ethanone
CID 118175984
4-(cyclobutylamino)pyridine-3-carboxylic acid
CID 81243809
4-(cycloheptylamino)pyridine-3-carboxylic acid
CID 81232550
1,6-naphthyridine-3-carboxylate
CID 19816512
5-N-cycloheptylisoquinoline-5,8-diamine
CID 43448815
benzyl 5-cyclopropylbenzo[h]isoquinoline-8-carboxylate
CID 137477094
cyclopropyl-[4-[(6-phenylisoquinolin-8-yl)amino]piperidin-1-yl]methanone
CID 59534838
N-cyclopentyl-2-pyridin-4-yl-1,7-naphthyridin-4-amine
CID 135368333
N-cyclopent-3-en-1-yl-8-nitroisoquinolin-5-amine
CID 115695558
N-(thian-4-yl)isoquinolin-5-amine
CID 43681409

Frequently Asked Questions

What is the IUPAC name of sodium 5-(cyclopropylamino)benzo[h]isoquinoline-8-carboxylate?
The IUPAC name of sodium 5-(cyclopropylamino)benzo[h]isoquinoline-8-carboxylate (CID 137464031) is sodium 5-(cyclopropylamino)benzo[h]isoquinoline-8-carboxylate.
What is the SMILES notation for sodium 5-(cyclopropylamino)benzo[h]isoquinoline-8-carboxylate?
The canonical SMILES for sodium 5-(cyclopropylamino)benzo[h]isoquinoline-8-carboxylate is O=C([O-])c1ccc2c(c1)cc(NC1CC1)c1ccncc12.[Na+].
What is the InChIKey of sodium 5-(cyclopropylamino)benzo[h]isoquinoline-8-carboxylate?
The InChIKey is WEFVFWOQTFHTAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14N2O2.Na/c20-17(21)10-1-4-13-11(7-10)8-16(19-12-2-3-12)14-5-6-18-9-15(13)14;/h1,4-9,12,19H,2-3H2,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 5-(cyclopropylamino)benzo[h]isoquinoline-8-carboxylate?
sodium 5-(cyclopropylamino)benzo[h]isoquinoline-8-carboxylate has a molecular weight of 300.29 g/mol, XLogP of -0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-(cyclopropylamino)benzo[h]isoquinoline-8-carboxylate is sourced from PubChem (CID 137464031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).