2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium

C20H23N2O4+ — CID 10069007

IUPAC2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium
SMILESCOc1cc2c(cc1OC)NC1c3cc(OC)c(OC)cc3CC[N+]1=C2
InChIInChI=1S/C20H22N2O4/c1-23-16-7-12-5-6-22-11-13-8-17(24-2)19(26-4)10-15(13)21-20(22)14(12)9-18(16)25-3/h7-11,20H,5-6H2,1-4H3/p+1
InChIKeyHTMMZSQJYZLJER-UHFFFAOYSA-O
MW355.41 g/mol
LogP2.83
Rot. Bonds4

About 2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium

2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium (PubChem CID 10069007) has the molecular formula C20H23N2O4+ and a molecular weight of 355.41 g/mol. Its IUPAC name is 2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium.

Molecular Properties

Compound Name2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium
PubChem CID10069007
Molecular FormulaC20H23N2O4+
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium
SMILESCOc1cc2c(cc1OC)NC1c3cc(OC)c(OC)cc3CC[N+]1=C2
InChIInChI=1S/C20H22N2O4/c1-23-16-7-12-5-6-22-11-13-8-17(24-2)19(26-4)10-15(13)21-20(22)14(12)9-18(16)25-3/h7-11,20H,5-6H2,1-4H3/p+1
InChIKeyHTMMZSQJYZLJER-UHFFFAOYSA-O
XLogP2.83
TPSA51.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium?
The IUPAC name of 2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium (CID 10069007) is 2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium.
What is the SMILES notation for 2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium?
The canonical SMILES for 2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium is COc1cc2c(cc1OC)NC1c3cc(OC)c(OC)cc3CC[N+]1=C2.
What is the InChIKey of 2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium?
The InChIKey is HTMMZSQJYZLJER-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N2O4/c1-23-16-7-12-5-6-22-11-13-8-17(24-2)19(26-4)10-15(13)21-20(22)14(12)9-18(16)25-3/h7-11,20H,5-6H2,1-4H3/p+1.
What are the key properties of 2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium?
2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium has a molecular weight of 355.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[1,2-b]quinazolin-7-ium is sourced from PubChem (CID 10069007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).