methyl (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoate

C22H23N3O5 — CID 138605557

IUPACmethyl (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIInChI=1S/C22H23N3O5/c1-11(2)18(22(27)30-5)25-19-12-6-7-23-20(12)24-10-15(19)13-8-16(28-3)17(29-4)9-14(13)21(25)26/h6-11,18H,1-5H3,(H,23,24)/t18-/m0/s1
InChIKeyADEMHSKRIMQOSA-SFHVURJKSA-N
MW409.44 g/mol
LogP3.42
Rot. Bonds5

About methyl (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoate

methyl (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoate (PubChem CID 138605557) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoate
PubChem CID138605557
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namemethyl (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIInChI=1S/C22H23N3O5/c1-11(2)18(22(27)30-5)25-19-12-6-7-23-20(12)24-10-15(19)13-8-16(28-3)17(29-4)9-14(13)21(25)26/h6-11,18H,1-5H3,(H,23,24)/t18-/m0/s1
InChIKeyADEMHSKRIMQOSA-SFHVURJKSA-N
XLogP3.42
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze methyl (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoate (CID 138605557) is methyl (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoate is COC(=O)[C@H](C(C)C)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21.
What is the InChIKey of methyl (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoate?
The InChIKey is ADEMHSKRIMQOSA-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-11(2)18(22(27)30-5)25-19-12-6-7-23-20(12)24-10-15(19)13-8-16(28-3)17(29-4)9-14(13)21(25)26/h6-11,18H,1-5H3,(H,23,24)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoate?
methyl (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoate has a molecular weight of 409.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4,5-dimethoxy-8-oxo-9,14,16-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-yl)-3-methylbutanoate is sourced from PubChem (CID 138605557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).