13-methyl-5,6-dihydroisoquinolino[1,2-b]quinazolin-13-ium-8-one

C17H15N2O+ — CID 86046103

IUPAC13-methyl-5,6-dihydroisoquinolino[1,2-b]quinazolin-13-ium-8-one
SMILESC[n+]1c2n(c(=O)c3ccccc31)CCc1ccccc1-2
InChIInChI=1S/C17H15N2O/c1-18-15-9-5-4-8-14(15)17(20)19-11-10-12-6-2-3-7-13(12)16(18)19/h2-9H,10-11H2,1H3/q+1
InChIKeyZWLYQJVBBSZQHW-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.05
Rot. Bonds

About 13-methyl-5,6-dihydroisoquinolino[1,2-b]quinazolin-13-ium-8-one

13-methyl-5,6-dihydroisoquinolino[1,2-b]quinazolin-13-ium-8-one (PubChem CID 86046103) has the molecular formula C17H15N2O+ and a molecular weight of 263.32 g/mol. Its IUPAC name is 13-methyl-5,6-dihydroisoquinolino[1,2-b]quinazolin-13-ium-8-one.

Molecular Properties

Compound Name13-methyl-5,6-dihydroisoquinolino[1,2-b]quinazolin-13-ium-8-one
PubChem CID86046103
Molecular FormulaC17H15N2O+
Molecular Weight263.32 g/mol
Exact Mass263.12
IUPAC Name13-methyl-5,6-dihydroisoquinolino[1,2-b]quinazolin-13-ium-8-one
SMILESC[n+]1c2n(c(=O)c3ccccc31)CCc1ccccc1-2
InChIInChI=1S/C17H15N2O/c1-18-15-9-5-4-8-14(15)17(20)19-11-10-12-6-2-3-7-13(12)16(18)19/h2-9H,10-11H2,1H3/q+1
InChIKeyZWLYQJVBBSZQHW-UHFFFAOYSA-N
XLogP2.05
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

7-chloro-21-methyl-3,13-diaza-21-azoniapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
CID 123549263
3-(8-oxo-5,6-dihydroisoquinolino[2,1-b]isoquinolin-13-yl)prop-2-enoic acid
CID 70045395
2-tert-butyl-3,4-dihydroisoquinolin-1-one
CID 23591920
13-hydroxy-11-methylsulfonyl-5,6-dihydroisoquinolino[2,1-g][1,6]naphthyridin-8-one
CID 59256653
1,3,4-trimethyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 11459083
ethane;2-methyl-3,4-dihydroisoquinolin-1-one
CID 91447303
13-hydroxy-6,12-dihydro-5H-isoquinolino[2,1-g][1,6]naphthyridine-8,11-dione
CID 59256737
1-methyl-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 141403181
6-methyl-11,12-dihydrobenzo[i]phenanthridin-6-ium
CID 11211486
2-bromo-5,6-dihydroisoquinolino[1,2-b]quinazolin-8-one
CID 51360864
6,7-dihydrobenzo[a]quinolizine-4-thione
CID 90992606
4-chloro-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122642055

Frequently Asked Questions

What is the IUPAC name of 13-methyl-5,6-dihydroisoquinolino[1,2-b]quinazolin-13-ium-8-one?
The IUPAC name of 13-methyl-5,6-dihydroisoquinolino[1,2-b]quinazolin-13-ium-8-one (CID 86046103) is 13-methyl-5,6-dihydroisoquinolino[1,2-b]quinazolin-13-ium-8-one.
What is the SMILES notation for 13-methyl-5,6-dihydroisoquinolino[1,2-b]quinazolin-13-ium-8-one?
The canonical SMILES for 13-methyl-5,6-dihydroisoquinolino[1,2-b]quinazolin-13-ium-8-one is C[n+]1c2n(c(=O)c3ccccc31)CCc1ccccc1-2.
What is the InChIKey of 13-methyl-5,6-dihydroisoquinolino[1,2-b]quinazolin-13-ium-8-one?
The InChIKey is ZWLYQJVBBSZQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N2O/c1-18-15-9-5-4-8-14(15)17(20)19-11-10-12-6-2-3-7-13(12)16(18)19/h2-9H,10-11H2,1H3/q+1.
What are the key properties of 13-methyl-5,6-dihydroisoquinolino[1,2-b]quinazolin-13-ium-8-one?
13-methyl-5,6-dihydroisoquinolino[1,2-b]quinazolin-13-ium-8-one has a molecular weight of 263.32 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-5,6-dihydroisoquinolino[1,2-b]quinazolin-13-ium-8-one is sourced from PubChem (CID 86046103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).