2-butyl-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol

C28H27N5O2 — CID 136654560

IUPAC2-butyl-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol
SMILESCCCCn1c(O)c2cc/c(=N\Cc3ccccn3)c3/c(=N/Cc4ccccn4)ccc(c1O)c23
InChIInChI=1S/C28H27N5O2/c1-2-3-16-33-27(34)21-10-12-23(31-17-19-8-4-6-14-29-19)26-24(13-11-22(25(21)26)28(33)35)32-18-20-9-5-7-15-30-20/h4-15,34-35H,2-3,16-18H2,1H3/b31-23+,32-24+
InChIKeyMDNAVYBNZBFHKA-QBRCKEFASA-N
MW465.56 g/mol
LogP4.44
Rot. Bonds7

About 2-butyl-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol

2-butyl-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol (PubChem CID 136654560) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-butyl-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol.

Molecular Properties

Compound Name2-butyl-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol
PubChem CID136654560
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name2-butyl-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol
SMILESCCCCn1c(O)c2cc/c(=N\Cc3ccccn3)c3/c(=N/Cc4ccccn4)ccc(c1O)c23
InChIInChI=1S/C28H27N5O2/c1-2-3-16-33-27(34)21-10-12-23(31-17-19-8-4-6-14-29-19)26-24(13-11-22(25(21)26)28(33)35)32-18-20-9-5-7-15-30-20/h4-15,34-35H,2-3,16-18H2,1H3/b31-23+,32-24+
InChIKeyMDNAVYBNZBFHKA-QBRCKEFASA-N
XLogP4.44
TPSA95.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_pyridone_OH(5)', 'substructure': 'N/A'}

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Related Compounds

N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamine
CID 5519
2-(Bis-(2-pyridylmethyl)-amino)-ethanol
CID 340698
Picoperidamine
CID 65701
Tris(2-pyridylmethyl)amine
CID 379259
rac-N1-((5-methylpyridin-2-yl)methyl)-N1-(1-(pyridin-2-yl)ethyl)butane-1,4-diamine
CID 25177629
rac-N1-((6-methylpyridin-2-yl)methyl)-N1-(1-(pyridin-2-yl)ethyl)butane-1,4-diamine
CID 25177630
2-(Piperidin-1-ylmethyl)pyridine
CID 254289
1,4-Bis(2-(2-pyridinyl)ethyl)piperazine
CID 97230
6-Methyl-2,2'-bipyridine
CID 639521
N-methyl-1-[6-[[methyl(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-N-(pyridin-2-ylmethyl)methanamine
CID 127045278
(2S)-1-[[(1S,2S)-2-(dipropylamino)-1,2-dipyridin-2-ylethyl]-(2-methoxyethyl)amino]propan-2-ol
CID 155523419
(1S,2S)-N,N,N',N'-tetrapropyl-1,2-dipyridin-2-ylethane-1,2-diamine
CID 155538348

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol?
The IUPAC name of 2-butyl-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol (CID 136654560) is 2-butyl-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol.
What is the SMILES notation for 2-butyl-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol?
The canonical SMILES for 2-butyl-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol is CCCCn1c(O)c2cc/c(=N\Cc3ccccn3)c3/c(=N/Cc4ccccn4)ccc(c1O)c23.
What is the InChIKey of 2-butyl-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol?
The InChIKey is MDNAVYBNZBFHKA-QBRCKEFASA-N. The full InChI is InChI=1S/C28H27N5O2/c1-2-3-16-33-27(34)21-10-12-23(31-17-19-8-4-6-14-29-19)26-24(13-11-22(25(21)26)28(33)35)32-18-20-9-5-7-15-30-20/h4-15,34-35H,2-3,16-18H2,1H3/b31-23+,32-24+.
What are the key properties of 2-butyl-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol?
2-butyl-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol has a molecular weight of 465.56 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6,7-bis(pyridin-2-ylmethylimino)benzo[de]isoquinoline-1,3-diol is sourced from PubChem (CID 136654560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).