6-[2-[[2-[2-methyl-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one

C44H38N3O2+3 — CID 123416011

IUPAC6-[2-[[2-[2-methyl-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
SMILESCc1ccc(-c2cc3[n+](c(-c4ccccc4C[n+]4ccccc4-c4cccc(-c5c6ccccc6cc[n+]5C)c4C)c2)CCOC3=O)cc1
InChIInChI=1S/C44H38N3O2/c1-30-18-20-32(21-19-30)35-27-41(47-25-26-49-44(48)42(47)28-35)38-13-6-5-12-34(38)29-46-23-9-8-17-40(46)36-15-10-16-37(31(36)2)43-39-14-7-4-11-33(39)22-24-45(43)3/h4-24,27-28H,25-26,29H2,1-3H3/q+3
InChIKeyVFXFMCPFAOFMLK-UHFFFAOYSA-N
MW640.81 g/mol
LogP7.74
Rot. Bonds6

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

6-[2-[[2-[2-methyl-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one (PubChem CID 123416011) has the molecular formula C44H38N3O2+3 and a molecular weight of 640.81 g/mol. Its IUPAC name is 6-[2-[[2-[2-methyl-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one.

Molecular Properties

Compound Name6-[2-[[2-[2-methyl-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
PubChem CID123416011
Molecular FormulaC44H38N3O2+3
Molecular Weight640.81 g/mol
Exact Mass640.29
IUPAC Name6-[2-[[2-[2-methyl-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
SMILESCc1ccc(-c2cc3[n+](c(-c4ccccc4C[n+]4ccccc4-c4cccc(-c5c6ccccc6cc[n+]5C)c4C)c2)CCOC3=O)cc1
InChIInChI=1S/C44H38N3O2/c1-30-18-20-32(21-19-30)35-27-41(47-25-26-49-44(48)42(47)28-35)38-13-6-5-12-34(38)29-46-23-9-8-17-40(46)36-15-10-16-37(31(36)2)43-39-14-7-4-11-33(39)22-24-45(43)3/h4-24,27-28H,25-26,29H2,1-3H3/q+3
InChIKeyVFXFMCPFAOFMLK-UHFFFAOYSA-N
XLogP7.74
TPSA37.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.81
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[2-[[2-[2-methyl-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]pyridin-1-ium-1-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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Launch Full Analysis

Related Compounds

Methyl 3-isoquinolinecarboxylate
CID 725374
Benzoic acid 4-isoquinolin-1-yl-1-phenethyl-piperidin-4-yl ester
CID 319767
2-(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-6-yl)ethyl benzoate
CID 294609
Ethyl isoquinolin-3-carboxylate
CID 11435602
Isoquinolin-1-yl(phenyl)methyl benzoate
CID 230508
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-fluorobenzoate
CID 11921403
[[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-methylbenzoate
CID 46231091
ethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate
CID 70687834
ethyl 4-[(E)-2-[(3S,4S,6S)-6-[(R)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate
CID 70692027
1-(1-Isoquinolyl)-2-methylpropyl benzoate
CID 2825155
2-[5,7-Dimethyl-6-[4-(morpholinomethyl)phenyl]-4-quinolyl]benzoic acid
CID 126594048
10,10'-Dimethyl-9,9'-biacridinium Bis(monomethyl Terephthalate)
CID 131697924

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2-[2-methyl-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]pyridin-1-ium-1-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-[[2-[2-methyl-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one (CID 123416011) is 6-[2-[[2-[2-methyl-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]pyridin-1-ium-1-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-[[2-[2-methyl-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]pyridin-1-ium-1-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-[[2-[2-methyl-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one is Cc1ccc(-c2cc3[n+](c(-c4ccccc4C[n+]4ccccc4-c4cccc(-c5c6ccccc6cc[n+]5C)c4C)c2)CCOC3=O)cc1.
What is the InChIKey of 6-[2-[[2-[2-methyl-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
The InChIKey is VFXFMCPFAOFMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N3O2/c1-30-18-20-32(21-19-30)35-27-41(47-25-26-49-44(48)42(47)28-35)38-13-6-5-12-34(38)29-46-23-9-8-17-40(46)36-15-10-16-37(31(36)2)43-39-14-7-4-11-33(39)22-24-45(43)3/h4-24,27-28H,25-26,29H2,1-3H3/q+3.
What are the key properties of 6-[2-[[2-[2-methyl-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
6-[2-[[2-[2-methyl-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one has a molecular weight of 640.81 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2-[2-methyl-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]pyridin-1-ium-1-yl]methyl]phenyl]-8-(4-methylphenyl)-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one is sourced from PubChem (CID 123416011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).