15-bromo-16-(2-methoxyethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid

C16H14BrN5O3 — CID 69254097

IUPAC15-bromo-16-(2-methoxyethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid
SMILESCOCCc1cc2c(cc1Br)-c1ncnn1Cc1c(C(=O)O)ncn1-2
InChIInChI=1S/C16H14BrN5O3/c1-25-3-2-9-4-12-10(5-11(9)17)15-18-7-20-22(15)6-13-14(16(23)24)19-8-21(12)13/h4-5,7-8H,2-3,6H2,1H3,(H,23,24)
InChIKeyLBASYGGCDKJOJO-UHFFFAOYSA-N
MW404.22 g/mol
LogP2.14
Rot. Bonds4

About 15-bromo-16-(2-methoxyethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid

15-bromo-16-(2-methoxyethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid (PubChem CID 69254097) has the molecular formula C16H14BrN5O3 and a molecular weight of 404.22 g/mol. Its IUPAC name is 15-bromo-16-(2-methoxyethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid.

Molecular Properties

Compound Name15-bromo-16-(2-methoxyethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid
PubChem CID69254097
Molecular FormulaC16H14BrN5O3
Molecular Weight404.22 g/mol
Exact Mass403.03
IUPAC Name15-bromo-16-(2-methoxyethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid
SMILESCOCCc1cc2c(cc1Br)-c1ncnn1Cc1c(C(=O)O)ncn1-2
InChIInChI=1S/C16H14BrN5O3/c1-25-3-2-9-4-12-10(5-11(9)17)15-18-7-20-22(15)6-13-14(16(23)24)19-8-21(12)13/h4-5,7-8H,2-3,6H2,1H3,(H,23,24)
InChIKeyLBASYGGCDKJOJO-UHFFFAOYSA-N
XLogP2.14
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 15-bromo-16-(2-methoxyethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-bromo-16-(2-methoxyethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid?
The IUPAC name of 15-bromo-16-(2-methoxyethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid (CID 69254097) is 15-bromo-16-(2-methoxyethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid.
What is the SMILES notation for 15-bromo-16-(2-methoxyethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid?
The canonical SMILES for 15-bromo-16-(2-methoxyethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid is COCCc1cc2c(cc1Br)-c1ncnn1Cc1c(C(=O)O)ncn1-2.
What is the InChIKey of 15-bromo-16-(2-methoxyethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid?
The InChIKey is LBASYGGCDKJOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O3/c1-25-3-2-9-4-12-10(5-11(9)17)15-18-7-20-22(15)6-13-14(16(23)24)19-8-21(12)13/h4-5,7-8H,2-3,6H2,1H3,(H,23,24).
What are the key properties of 15-bromo-16-(2-methoxyethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid?
15-bromo-16-(2-methoxyethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid has a molecular weight of 404.22 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-16-(2-methoxyethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene-5-carboxylic acid is sourced from PubChem (CID 69254097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).