2-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]acetic acid

C17H16N4O4 — CID 121265913

IUPAC2-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]acetic acid
SMILESCOc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1CC(=O)O
InChIInChI=1S/C17H16N4O4/c1-24-13-5-10(3-2-9(13)4-14(22)23)21-12-7-25-6-11(12)15-16(21)17(18)20-8-19-15/h2-3,5,8H,4,6-7H2,1H3,(H,22,23)(H2,18,19,20)
InChIKeyMQOJBWAIRGBVOO-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.67
Rot. Bonds4

About 2-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]acetic acid

2-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]acetic acid (PubChem CID 121265913) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]acetic acid
PubChem CID121265913
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name2-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]acetic acid
SMILESCOc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1CC(=O)O
InChIInChI=1S/C17H16N4O4/c1-24-13-5-10(3-2-9(13)4-14(22)23)21-12-7-25-6-11(12)15-16(21)17(18)20-8-19-15/h2-3,5,8H,4,6-7H2,1H3,(H,22,23)(H2,18,19,20)
InChIKeyMQOJBWAIRGBVOO-UHFFFAOYSA-N
XLogP1.67
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]acetic acid with MolForge

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Related Compounds

N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-phenylacetamide
CID 121265567
N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide
CID 121265866
N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 121265817
2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-(2,1,3-benzoxadiazol-5-yl)acetamide
CID 121265493
2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[6-(2-methoxypropan-2-yl)-3-pyridinyl]acetamide
CID 121265859
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylpyrazol-3-yl)acetamide
CID 121265686
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 121265737
1-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 66555051
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylindol-5-yl)acetamide
CID 121265797
2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide;ethanimine
CID 145054679
N-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-(1-methylpyrrolo[2,3-b]pyridin-5-yl)acetamide
CID 121265694
7-(4-aminocyclohexa-1,5-dien-1-yl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine
CID 122494010

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]acetic acid?
The IUPAC name of 2-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]acetic acid (CID 121265913) is 2-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]acetic acid is COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1CC(=O)O.
What is the InChIKey of 2-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]acetic acid?
The InChIKey is MQOJBWAIRGBVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-24-13-5-10(3-2-9(13)4-14(22)23)21-12-7-25-6-11(12)15-16(21)17(18)20-8-19-15/h2-3,5,8H,4,6-7H2,1H3,(H,22,23)(H2,18,19,20).
What are the key properties of 2-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]acetic acid?
2-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]acetic acid has a molecular weight of 340.34 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]acetic acid is sourced from PubChem (CID 121265913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).