(15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid

C23H23N3O6 — CID 11844213

IUPAC(15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid
SMILESCOc1ccc(Cn2cc(C(=O)O)c(=O)c3cc4c(nc32)N2CCC[C@H]2CO4)c(OC)c1
InChIInChI=1S/C23H23N3O6/c1-30-15-6-5-13(18(8-15)31-2)10-25-11-17(23(28)29)20(27)16-9-19-22(24-21(16)25)26-7-3-4-14(26)12-32-19/h5-6,8-9,11,14H,3-4,7,10,12H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyIVEYMCSFVQZFER-AWEZNQCLSA-N
MW437.45 g/mol
LogP2.52
Rot. Bonds5

About (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid

(15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid (PubChem CID 11844213) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name(15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid
PubChem CID11844213
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name(15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid
SMILESCOc1ccc(Cn2cc(C(=O)O)c(=O)c3cc4c(nc32)N2CCC[C@H]2CO4)c(OC)c1
InChIInChI=1S/C23H23N3O6/c1-30-15-6-5-13(18(8-15)31-2)10-25-11-17(23(28)29)20(27)16-9-19-22(24-21(16)25)26-7-3-4-14(26)12-32-19/h5-6,8-9,11,14H,3-4,7,10,12H2,1-2H3,(H,28,29)/t14-/m0/s1
InChIKeyIVEYMCSFVQZFER-AWEZNQCLSA-N
XLogP2.52
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
The IUPAC name of (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid (CID 11844213) is (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid.
What is the SMILES notation for (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
The canonical SMILES for (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid is COc1ccc(Cn2cc(C(=O)O)c(=O)c3cc4c(nc32)N2CCC[C@H]2CO4)c(OC)c1.
What is the InChIKey of (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
The InChIKey is IVEYMCSFVQZFER-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-30-15-6-5-13(18(8-15)31-2)10-25-11-17(23(28)29)20(27)16-9-19-22(24-21(16)25)26-7-3-4-14(26)12-32-19/h5-6,8-9,11,14H,3-4,7,10,12H2,1-2H3,(H,28,29)/t14-/m0/s1.
What are the key properties of (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
(15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid has a molecular weight of 437.45 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-7-[(2,4-dimethoxyphenyl)methyl]-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid is sourced from PubChem (CID 11844213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).