(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) pyridine-3-carboxylate

C24H17N2O3+ — CID 21417558

IUPAC(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) pyridine-3-carboxylate
SMILESCOc1ccc2cc3c4ccccc4cc[n+]3cc2c1OC(=O)c1cccnc1
InChIInChI=1S/C24H17N2O3/c1-28-22-9-8-17-13-21-19-7-3-2-5-16(19)10-12-26(21)15-20(17)23(22)29-24(27)18-6-4-11-25-14-18/h2-15H,1H3/q+1
InChIKeySUFLWPJOUHWIJV-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.35
Rot. Bonds3

About (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) pyridine-3-carboxylate

(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) pyridine-3-carboxylate (PubChem CID 21417558) has the molecular formula C24H17N2O3+ and a molecular weight of 381.41 g/mol. Its IUPAC name is (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) pyridine-3-carboxylate.

Molecular Properties

Compound Name(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) pyridine-3-carboxylate
PubChem CID21417558
Molecular FormulaC24H17N2O3+
Molecular Weight381.41 g/mol
Exact Mass381.12
IUPAC Name(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) pyridine-3-carboxylate
SMILESCOc1ccc2cc3c4ccccc4cc[n+]3cc2c1OC(=O)c1cccnc1
InChIInChI=1S/C24H17N2O3/c1-28-22-9-8-17-13-21-19-7-3-2-5-16(19)10-12-26(21)15-20(17)23(22)29-24(27)18-6-4-11-25-14-18/h2-15H,1H3/q+1
InChIKeySUFLWPJOUHWIJV-UHFFFAOYSA-N
XLogP4.35
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate
CID 21417491
(2,3,10,11-tetramethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) acetate chloride
CID 21417572
3,10-dimethoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-ol
CID 21417534
(Z)-3-[4-methoxy-3-(pyridine-3-carbonyloxy)phenyl]prop-2-enoic acid
CID 58233842
10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-2,3,9-triol
CID 21417601
[1-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 6002854
[1-[(pyridine-3-carbonylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 4071178
[2-methoxy-4-(oxiran-2-ylmethyl)phenyl] pyridine-3-carboxylate
CID 44624842
17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,11,14,16,18,20-nonaen-16-ol
CID 58033344
(111C)methyl pyridine-3-carboxylate
CID 11309537
(2-bromo-4,5-dimethoxyphenyl)methyl pyridine-3-carboxylate
CID 9414456
1-[3-methoxy-4-(methoxymethoxy)phenyl]-3-pyridin-3-ylpropane-1,3-dione
CID 134180858

Frequently Asked Questions

What is the IUPAC name of (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) pyridine-3-carboxylate?
The IUPAC name of (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) pyridine-3-carboxylate (CID 21417558) is (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) pyridine-3-carboxylate.
What is the SMILES notation for (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) pyridine-3-carboxylate?
The canonical SMILES for (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) pyridine-3-carboxylate is COc1ccc2cc3c4ccccc4cc[n+]3cc2c1OC(=O)c1cccnc1.
What is the InChIKey of (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) pyridine-3-carboxylate?
The InChIKey is SUFLWPJOUHWIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N2O3/c1-28-22-9-8-17-13-21-19-7-3-2-5-16(19)10-12-26(21)15-20(17)23(22)29-24(27)18-6-4-11-25-14-18/h2-15H,1H3/q+1.
What are the key properties of (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) pyridine-3-carboxylate?
(10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) pyridine-3-carboxylate has a molecular weight of 381.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-methoxyisoquinolino[2,1-b]isoquinolin-7-ium-9-yl) pyridine-3-carboxylate is sourced from PubChem (CID 21417558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).