[8-methyl-2,3-bis(phenylmethoxy)-9,10-dihydro-7H-pyrido[4,3-f]quinoxalin-6-yl]phosphonic acid

C26H26N3O5P — CID 22742512

IUPAC[8-methyl-2,3-bis(phenylmethoxy)-9,10-dihydro-7H-pyrido[4,3-f]quinoxalin-6-yl]phosphonic acid
SMILESCN1CCc2c(c(P(=O)(O)O)cc3nc(OCc4ccccc4)c(OCc4ccccc4)nc23)C1
InChIInChI=1S/C26H26N3O5P/c1-29-13-12-20-21(15-29)23(35(30,31)32)14-22-24(20)28-26(34-17-19-10-6-3-7-11-19)25(27-22)33-16-18-8-4-2-5-9-18/h2-11,14H,12-13,15-17H2,1H3,(H2,30,31,32)
InChIKeyCOJTUJVJTXQFAP-UHFFFAOYSA-N
MW491.48 g/mol
LogP3.58
Rot. Bonds7

About [8-methyl-2,3-bis(phenylmethoxy)-9,10-dihydro-7H-pyrido[4,3-f]quinoxalin-6-yl]phosphonic acid

[8-methyl-2,3-bis(phenylmethoxy)-9,10-dihydro-7H-pyrido[4,3-f]quinoxalin-6-yl]phosphonic acid (PubChem CID 22742512) has the molecular formula C26H26N3O5P and a molecular weight of 491.48 g/mol. Its IUPAC name is [8-methyl-2,3-bis(phenylmethoxy)-9,10-dihydro-7H-pyrido[4,3-f]quinoxalin-6-yl]phosphonic acid.

Molecular Properties

Compound Name[8-methyl-2,3-bis(phenylmethoxy)-9,10-dihydro-7H-pyrido[4,3-f]quinoxalin-6-yl]phosphonic acid
PubChem CID22742512
Molecular FormulaC26H26N3O5P
Molecular Weight491.48 g/mol
Exact Mass491.16
IUPAC Name[8-methyl-2,3-bis(phenylmethoxy)-9,10-dihydro-7H-pyrido[4,3-f]quinoxalin-6-yl]phosphonic acid
SMILESCN1CCc2c(c(P(=O)(O)O)cc3nc(OCc4ccccc4)c(OCc4ccccc4)nc23)C1
InChIInChI=1S/C26H26N3O5P/c1-29-13-12-20-21(15-29)23(35(30,31)32)14-22-24(20)28-26(34-17-19-10-6-3-7-11-19)25(27-22)33-16-18-8-4-2-5-9-18/h2-11,14H,12-13,15-17H2,1H3,(H2,30,31,32)
InChIKeyCOJTUJVJTXQFAP-UHFFFAOYSA-N
XLogP3.58
TPSA105.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-methyl-2,3-bis(phenylmethoxy)-9,10-dihydro-7H-pyrido[4,3-f]quinoxalin-6-yl]phosphonic acid?
The IUPAC name of [8-methyl-2,3-bis(phenylmethoxy)-9,10-dihydro-7H-pyrido[4,3-f]quinoxalin-6-yl]phosphonic acid (CID 22742512) is [8-methyl-2,3-bis(phenylmethoxy)-9,10-dihydro-7H-pyrido[4,3-f]quinoxalin-6-yl]phosphonic acid.
What is the SMILES notation for [8-methyl-2,3-bis(phenylmethoxy)-9,10-dihydro-7H-pyrido[4,3-f]quinoxalin-6-yl]phosphonic acid?
The canonical SMILES for [8-methyl-2,3-bis(phenylmethoxy)-9,10-dihydro-7H-pyrido[4,3-f]quinoxalin-6-yl]phosphonic acid is CN1CCc2c(c(P(=O)(O)O)cc3nc(OCc4ccccc4)c(OCc4ccccc4)nc23)C1.
What is the InChIKey of [8-methyl-2,3-bis(phenylmethoxy)-9,10-dihydro-7H-pyrido[4,3-f]quinoxalin-6-yl]phosphonic acid?
The InChIKey is COJTUJVJTXQFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N3O5P/c1-29-13-12-20-21(15-29)23(35(30,31)32)14-22-24(20)28-26(34-17-19-10-6-3-7-11-19)25(27-22)33-16-18-8-4-2-5-9-18/h2-11,14H,12-13,15-17H2,1H3,(H2,30,31,32).
What are the key properties of [8-methyl-2,3-bis(phenylmethoxy)-9,10-dihydro-7H-pyrido[4,3-f]quinoxalin-6-yl]phosphonic acid?
[8-methyl-2,3-bis(phenylmethoxy)-9,10-dihydro-7H-pyrido[4,3-f]quinoxalin-6-yl]phosphonic acid has a molecular weight of 491.48 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methyl-2,3-bis(phenylmethoxy)-9,10-dihydro-7H-pyrido[4,3-f]quinoxalin-6-yl]phosphonic acid is sourced from PubChem (CID 22742512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).