6-[2-[[7-(2-methylisoquinolin-2-ium-1-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one

C44H36N3O2+3 — CID 123396484

IUPAC6-[2-[[7-(2-methylisoquinolin-2-ium-1-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
SMILESCc1ccc(-c2cc3[n+](c(-c4ccccc4CC4c5c(-c6c7ccccc7cc[n+]6C)cccc5-c5cccc[n+]54)c2)CCOC3=O)cc1
InChIInChI=1S/C44H36N3O2/c1-29-17-19-30(20-18-29)33-27-39(47-24-25-49-44(48)41(47)28-33)34-12-5-4-11-32(34)26-40-42-36(38-16-7-8-22-46(38)40)14-9-15-37(42)43-35-13-6-3-10-31(35)21-23-45(43)2/h3-23,27-28,40H,24-26H2,1-2H3/q+3
InChIKeyHDWVOZRCSCVBPQ-UHFFFAOYSA-N
MW638.79 g/mol
LogP7.53
Rot. Bonds5

About 6-[2-[[7-(2-methylisoquinolin-2-ium-1-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one

6-[2-[[7-(2-methylisoquinolin-2-ium-1-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one (PubChem CID 123396484) has the molecular formula C44H36N3O2+3 and a molecular weight of 638.79 g/mol. Its IUPAC name is 6-[2-[[7-(2-methylisoquinolin-2-ium-1-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one.

Molecular Properties

Compound Name6-[2-[[7-(2-methylisoquinolin-2-ium-1-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
PubChem CID123396484
Molecular FormulaC44H36N3O2+3
Molecular Weight638.79 g/mol
Exact Mass638.28
IUPAC Name6-[2-[[7-(2-methylisoquinolin-2-ium-1-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
SMILESCc1ccc(-c2cc3[n+](c(-c4ccccc4CC4c5c(-c6c7ccccc7cc[n+]6C)cccc5-c5cccc[n+]54)c2)CCOC3=O)cc1
InChIInChI=1S/C44H36N3O2/c1-29-17-19-30(20-18-29)33-27-39(47-24-25-49-44(48)41(47)28-33)34-12-5-4-11-32(34)26-40-42-36(38-16-7-8-22-46(38)40)14-9-15-37(42)43-35-13-6-3-10-31(35)21-23-45(43)2/h3-23,27-28,40H,24-26H2,1-2H3/q+3
InChIKeyHDWVOZRCSCVBPQ-UHFFFAOYSA-N
XLogP7.53
TPSA37.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 57.53
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'}

Analyze 6-[2-[[7-(2-methylisoquinolin-2-ium-1-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one with MolForge

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Related Compounds

2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-6-yl)ethyl benzoate
CID 294609
[[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzoate
CID 46231091
(Z)-Methyl 4-[3-(3-oxoquinuclidin-2-ylidenemethyl)-1H-indol-1-ylmethyl]benzoate
CID 71580822
9-(ethoxycarbonyl)-11H,12H-dibenzo[f,h]isoquino[2,1-b]isoquinolinium
CID 7315371
Ethyl 9-[5-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)pentyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
CID 71539200
Ethyl 9-[6-(3-ethoxycarbonyl-1-pyridin-3-ylpyrido[3,4-b]indol-9-yl)hexyl]-1-pyridin-3-ylpyrido[3,4-b]indole-3-carboxylate
CID 71539242
5-[9-[(2-Methylphenyl)methyl]pyrido[3,4-b]indole-3-carbonyl]oxypentyl 9-[(2-methylphenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
CID 171345226
Isoquinolylphenylmethyl 4-methylbenzoate
CID 3710779
Ethyl 2-phenylpyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 50901615
Ethyl 2-(4-isopropylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 50901616
2-Morpholin-4-ylethyl 9-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrido[3,4-b]indole-3-carboxylate
CID 18412214
methyl 4-((4-(3-benzyl-8-(trifluoromethyl) quinolin-4-yl)-1H-indol-1-yl)methyl)benzoate
CID 68979250

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[7-(2-methylisoquinolin-2-ium-1-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
The IUPAC name of 6-[2-[[7-(2-methylisoquinolin-2-ium-1-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one (CID 123396484) is 6-[2-[[7-(2-methylisoquinolin-2-ium-1-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one.
What is the SMILES notation for 6-[2-[[7-(2-methylisoquinolin-2-ium-1-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
The canonical SMILES for 6-[2-[[7-(2-methylisoquinolin-2-ium-1-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one is Cc1ccc(-c2cc3[n+](c(-c4ccccc4CC4c5c(-c6c7ccccc7cc[n+]6C)cccc5-c5cccc[n+]54)c2)CCOC3=O)cc1.
What is the InChIKey of 6-[2-[[7-(2-methylisoquinolin-2-ium-1-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
The InChIKey is HDWVOZRCSCVBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N3O2/c1-29-17-19-30(20-18-29)33-27-39(47-24-25-49-44(48)41(47)28-33)34-12-5-4-11-32(34)26-40-42-36(38-16-7-8-22-46(38)40)14-9-15-37(42)43-35-13-6-3-10-31(35)21-23-45(43)2/h3-23,27-28,40H,24-26H2,1-2H3/q+3.
What are the key properties of 6-[2-[[7-(2-methylisoquinolin-2-ium-1-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
6-[2-[[7-(2-methylisoquinolin-2-ium-1-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one has a molecular weight of 638.79 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[7-(2-methylisoquinolin-2-ium-1-yl)-6H-pyrido[2,1-a]isoindol-5-ium-6-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one is sourced from PubChem (CID 123396484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).