3-[12-hydroxy-8-[(4-methoxyphenyl)methyl]-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid

C24H25N3O5 — CID 123294713

IUPAC3-[12-hydroxy-8-[(4-methoxyphenyl)methyl]-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid
SMILESCOc1ccc(Cn2c3c(c4ccccc42)CC2C(=O)N(CCC(=O)O)C(O)N2C3)cc1
InChIInChI=1S/C24H25N3O5/c1-32-16-8-6-15(7-9-16)13-26-19-5-3-2-4-17(19)18-12-20-23(30)25(11-10-22(28)29)24(31)27(20)14-21(18)26/h2-9,20,24,31H,10-14H2,1H3,(H,28,29)
InChIKeyZUAOXCPQSLCRQR-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.02
Rot. Bonds6

About 3-[12-hydroxy-8-[(4-methoxyphenyl)methyl]-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid

3-[12-hydroxy-8-[(4-methoxyphenyl)methyl]-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid (PubChem CID 123294713) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is 3-[12-hydroxy-8-[(4-methoxyphenyl)methyl]-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid.

Molecular Properties

Compound Name3-[12-hydroxy-8-[(4-methoxyphenyl)methyl]-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid
PubChem CID123294713
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name3-[12-hydroxy-8-[(4-methoxyphenyl)methyl]-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid
SMILESCOc1ccc(Cn2c3c(c4ccccc42)CC2C(=O)N(CCC(=O)O)C(O)N2C3)cc1
InChIInChI=1S/C24H25N3O5/c1-32-16-8-6-15(7-9-16)13-26-19-5-3-2-4-17(19)18-12-20-23(30)25(11-10-22(28)29)24(31)27(20)14-21(18)26/h2-9,20,24,31H,10-14H2,1H3,(H,28,29)
InChIKeyZUAOXCPQSLCRQR-UHFFFAOYSA-N
XLogP2.02
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 134594509
ethyl 3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoate;3-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]propanoic acid
CID 159396948
2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid
CID 118103510
9-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 10017977
(15S)-8-[(4-fluorophenyl)methyl]-13-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 122535055
6-ethyl-17-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 118884643
N-hydroxy-4-[(6-methoxy-15-methyl-16-oxo-10,13,15-triazatetracyclo[11.3.1.03,11.04,9]heptadeca-3(11),4(9),5,7-tetraen-10-yl)methyl]benzamide
CID 166835538
N-[(4-methoxyphenyl)methyl]-5-(pyridin-4-ylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
CID 154688280
4-[[6-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-17-yl]methyl]benzoic acid
CID 130238392
N-[(4-methoxyphenyl)methyl]-4-[(4-methyl-2,3-dioxoquinoxalin-1-yl)methyl]benzamide
CID 50815605
tert-butyl 2-[17-[(4-fluorophenyl)methyl]-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]acetate
CID 122513076
N-hydroxy-4-[(6-methyl-4,7-dioxo-3,6,19-triazatetracyclo[10.7.0.03,8.013,18]nonadeca-1(12),13,15,17-tetraen-19-yl)methyl]benzamide
CID 130265519

Frequently Asked Questions

What is the IUPAC name of 3-[12-hydroxy-8-[(4-methoxyphenyl)methyl]-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid?
The IUPAC name of 3-[12-hydroxy-8-[(4-methoxyphenyl)methyl]-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid (CID 123294713) is 3-[12-hydroxy-8-[(4-methoxyphenyl)methyl]-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid.
What is the SMILES notation for 3-[12-hydroxy-8-[(4-methoxyphenyl)methyl]-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid?
The canonical SMILES for 3-[12-hydroxy-8-[(4-methoxyphenyl)methyl]-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid is COc1ccc(Cn2c3c(c4ccccc42)CC2C(=O)N(CCC(=O)O)C(O)N2C3)cc1.
What is the InChIKey of 3-[12-hydroxy-8-[(4-methoxyphenyl)methyl]-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid?
The InChIKey is ZUAOXCPQSLCRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-32-16-8-6-15(7-9-16)13-26-19-5-3-2-4-17(19)18-12-20-23(30)25(11-10-22(28)29)24(31)27(20)14-21(18)26/h2-9,20,24,31H,10-14H2,1H3,(H,28,29).
What are the key properties of 3-[12-hydroxy-8-[(4-methoxyphenyl)methyl]-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid?
3-[12-hydroxy-8-[(4-methoxyphenyl)methyl]-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid has a molecular weight of 435.48 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-hydroxy-8-[(4-methoxyphenyl)methyl]-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]propanoic acid is sourced from PubChem (CID 123294713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).