17-hydroxy-7-methyl-2-(4-phenylmethoxyphenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione

C28H22N3O4+ — CID 78577929

IUPAC17-hydroxy-7-methyl-2-(4-phenylmethoxyphenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
SMILESCn1c2c(c(=O)[nH]c1=O)C(c1ccc(OCc3ccccc3)cc1)C1=C(O)c3ccccc3C1=[NH+]2
InChIInChI=1S/C28H21N3O4/c1-31-26-23(27(33)30-28(31)34)21(22-24(29-26)19-9-5-6-10-20(19)25(22)32)17-11-13-18(14-12-17)35-15-16-7-3-2-4-8-16/h2-14,21,32H,15H2,1H3,(H,30,33,34)/p+1
InChIKeyYSGSBQAFYYFOAD-UHFFFAOYSA-O
MW464.50 g/mol
LogP2.28
Rot. Bonds4

About 17-hydroxy-7-methyl-2-(4-phenylmethoxyphenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione

17-hydroxy-7-methyl-2-(4-phenylmethoxyphenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione (PubChem CID 78577929) has the molecular formula C28H22N3O4+ and a molecular weight of 464.50 g/mol. Its IUPAC name is 17-hydroxy-7-methyl-2-(4-phenylmethoxyphenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione.

Molecular Properties

Compound Name17-hydroxy-7-methyl-2-(4-phenylmethoxyphenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
PubChem CID78577929
Molecular FormulaC28H22N3O4+
Molecular Weight464.50 g/mol
Exact Mass464.16
IUPAC Name17-hydroxy-7-methyl-2-(4-phenylmethoxyphenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
SMILESCn1c2c(c(=O)[nH]c1=O)C(c1ccc(OCc3ccccc3)cc1)C1=C(O)c3ccccc3C1=[NH+]2
InChIInChI=1S/C28H21N3O4/c1-31-26-23(27(33)30-28(31)34)21(22-24(29-26)19-9-5-6-10-20(19)25(22)32)17-11-13-18(14-12-17)35-15-16-7-3-2-4-8-16/h2-14,21,32H,15H2,1H3,(H,30,33,34)/p+1
InChIKeyYSGSBQAFYYFOAD-UHFFFAOYSA-O
XLogP2.28
TPSA98.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 17-hydroxy-7-methyl-2-(4-phenylmethoxyphenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione with MolForge

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Related Compounds

2-(4-ethoxyphenyl)-17-hydroxy-7-methyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
CID 78577751
17-hydroxy-7-methyl-2-(4-nitrophenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
CID 78577815
2-(2,3-dichlorophenyl)-17-hydroxy-7-(3-methoxypropyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione
CID 78577744
(2R)-5,7-dimethyl-2-(4-phenylmethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1286461
methyl (5S)-7-methyl-2,4-dioxo-5-(4-phenylmethoxyphenyl)-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1189318
3-butyl-2-(4-phenylmethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54780065
2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 151797160
(2R)-7-(2-methoxyethyl)-2-(4-methoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 27891420
3,9-dimethyl-8-phenylmethoxypurine-2,6-dione
CID 10684604
(1,3-dioxoisoindol-2-yl)methyl 2-(4-phenylmethoxyphenoxy)acetate
CID 2555543
methyl 4-[(2R)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]benzoate
CID 1153050
[4-[(2S)-7-methyl-4,6,17-trioxo-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-2-yl]phenyl] 4-chlorobenzoate
CID 1317829

Frequently Asked Questions

What is the IUPAC name of 17-hydroxy-7-methyl-2-(4-phenylmethoxyphenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione?
The IUPAC name of 17-hydroxy-7-methyl-2-(4-phenylmethoxyphenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione (CID 78577929) is 17-hydroxy-7-methyl-2-(4-phenylmethoxyphenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione.
What is the SMILES notation for 17-hydroxy-7-methyl-2-(4-phenylmethoxyphenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione?
The canonical SMILES for 17-hydroxy-7-methyl-2-(4-phenylmethoxyphenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione is Cn1c2c(c(=O)[nH]c1=O)C(c1ccc(OCc3ccccc3)cc1)C1=C(O)c3ccccc3C1=[NH+]2.
What is the InChIKey of 17-hydroxy-7-methyl-2-(4-phenylmethoxyphenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione?
The InChIKey is YSGSBQAFYYFOAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H21N3O4/c1-31-26-23(27(33)30-28(31)34)21(22-24(29-26)19-9-5-6-10-20(19)25(22)32)17-11-13-18(14-12-17)35-15-16-7-3-2-4-8-16/h2-14,21,32H,15H2,1H3,(H,30,33,34)/p+1.
What are the key properties of 17-hydroxy-7-methyl-2-(4-phenylmethoxyphenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione?
17-hydroxy-7-methyl-2-(4-phenylmethoxyphenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione has a molecular weight of 464.50 g/mol, XLogP of 2.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-hydroxy-7-methyl-2-(4-phenylmethoxyphenyl)-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),9,11,13,15-hexaene-4,6-dione is sourced from PubChem (CID 78577929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).