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)butanoic acid

C20H19N3O5 — CID 138585015

IUPAC2-(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)butanoic acid
SMILESCCC(C(=O)O)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIInChI=1S/C20H19N3O5/c1-4-14(20(25)26)23-17-10-5-6-21-18(10)22-9-13(17)11-7-15(27-2)16(28-3)8-12(11)19(23)24/h5-9,14H,4H2,1-3H3,(H,21,22)(H,25,26)
InChIKeyOAQDZCVTJCZDGK-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.08
Rot. Bonds5

About 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)butanoic acid

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)butanoic acid (PubChem CID 138585015) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 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)butanoic acid.

Molecular Properties

Compound Name2-(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)butanoic acid
PubChem CID138585015
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name2-(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)butanoic acid
SMILESCCC(C(=O)O)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
InChIInChI=1S/C20H19N3O5/c1-4-14(20(25)26)23-17-10-5-6-21-18(10)22-9-13(17)11-7-15(27-2)16(28-3)8-12(11)19(23)24/h5-9,14H,4H2,1-3H3,(H,21,22)(H,25,26)
InChIKeyOAQDZCVTJCZDGK-UHFFFAOYSA-N
XLogP3.08
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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)butanoic acid with MolForge

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Related Compounds

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
methyl (2R)-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 138605461
4-methoxy-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 126970622
2-(8-methoxy-2-oxoquinolin-1-yl)butanoic acid
CID 67540357
(1S)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol;(1R)-1-[3-[(2S)-1-methoxybutan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 159767771
2-(6,7-dimethoxy-2-oxo-3,4-dihydroquinoxalin-1-yl)butanoic acid
CID 82157408
1-[(10R)-4,5-dimethoxy-8-oxo-9,14,16-triazapentacyclo[10.5.2.02,7.09,18.015,19]nonadeca-1(17),2,4,6,12,15,18-heptaene-10-carbonyl]azetidine-3-carbonitrile
CID 138605453
4-ethoxy-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 121267960
[2-[(9-methoxy-5-methyl-6-oxoisoquinolino[4,3-c]quinolin-8-yl)oxycarbonyl-methylamino]phenyl] propanoate
CID 91380077
5-ethyl-2,3,8,9-tetramethoxyphenanthridin-6-one
CID 10405159
2-(2-oxo-1H-imidazol-3-yl)butanoic acid
CID 66960784
(3-fluoro-4-methoxyphenyl)-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]methanone
CID 162748750

Frequently Asked Questions

What is the IUPAC name of 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)butanoic acid?
The IUPAC name of 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)butanoic acid (CID 138585015) is 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)butanoic acid.
What is the SMILES notation for 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)butanoic acid?
The canonical SMILES for 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)butanoic acid is CCC(C(=O)O)n1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21.
What is the InChIKey of 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)butanoic acid?
The InChIKey is OAQDZCVTJCZDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-4-14(20(25)26)23-17-10-5-6-21-18(10)22-9-13(17)11-7-15(27-2)16(28-3)8-12(11)19(23)24/h5-9,14H,4H2,1-3H3,(H,21,22)(H,25,26).
What are the key properties of 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)butanoic acid?
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)butanoic acid has a molecular weight of 381.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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)butanoic acid is sourced from PubChem (CID 138585015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).