2-[13-(methylcarbamoylamino)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid

C17H15N5O4 — CID 10066640

IUPAC2-[13-(methylcarbamoylamino)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid
SMILESCNC(=O)Nc1ccc2c(c1)C(CC(=O)O)c1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C17H15N5O4/c1-18-17(26)20-8-2-3-9-10(6-8)11(7-12(23)24)14-13(9)21-16(25)15-19-4-5-22(14)15/h2-6,11H,7H2,1H3,(H,21,25)(H,23,24)(H2,18,20,26)
InChIKeyZIAYSTMIZWQEEP-UHFFFAOYSA-N
MW353.34 g/mol
LogP1.36
Rot. Bonds3

About 2-[13-(methylcarbamoylamino)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid

2-[13-(methylcarbamoylamino)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid (PubChem CID 10066640) has the molecular formula C17H15N5O4 and a molecular weight of 353.34 g/mol. Its IUPAC name is 2-[13-(methylcarbamoylamino)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid.

Molecular Properties

Compound Name2-[13-(methylcarbamoylamino)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid
PubChem CID10066640
Molecular FormulaC17H15N5O4
Molecular Weight353.34 g/mol
Exact Mass353.11
IUPAC Name2-[13-(methylcarbamoylamino)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid
SMILESCNC(=O)Nc1ccc2c(c1)C(CC(=O)O)c1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C17H15N5O4/c1-18-17(26)20-8-2-3-9-10(6-8)11(7-12(23)24)14-13(9)21-16(25)15-19-4-5-22(14)15/h2-6,11H,7H2,1H3,(H,21,25)(H,23,24)(H2,18,20,26)
InChIKeyZIAYSTMIZWQEEP-UHFFFAOYSA-N
XLogP1.36
TPSA128.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[13-(methylcarbamoylamino)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[13-(methylcarbamoylamino)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid?
The IUPAC name of 2-[13-(methylcarbamoylamino)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid (CID 10066640) is 2-[13-(methylcarbamoylamino)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid.
What is the SMILES notation for 2-[13-(methylcarbamoylamino)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid?
The canonical SMILES for 2-[13-(methylcarbamoylamino)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid is CNC(=O)Nc1ccc2c(c1)C(CC(=O)O)c1c-2[nH]c(=O)c2nccn12.
What is the InChIKey of 2-[13-(methylcarbamoylamino)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid?
The InChIKey is ZIAYSTMIZWQEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4/c1-18-17(26)20-8-2-3-9-10(6-8)11(7-12(23)24)14-13(9)21-16(25)15-19-4-5-22(14)15/h2-6,11H,7H2,1H3,(H,21,25)(H,23,24)(H2,18,20,26).
What are the key properties of 2-[13-(methylcarbamoylamino)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid?
2-[13-(methylcarbamoylamino)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid has a molecular weight of 353.34 g/mol, XLogP of 1.36, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(methylcarbamoylamino)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-16-yl]acetic acid is sourced from PubChem (CID 10066640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).