4-(diethylamino)-13-ethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene-5-carboxylic acid

C17H19N7O2 — CID 23331652

IUPAC4-(diethylamino)-13-ethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene-5-carboxylic acid
SMILESCCN(CC)c1nn2c(ncc3cnc4c(cnn4CC)c32)c1C(=O)O
InChIInChI=1S/C17H19N7O2/c1-4-22(5-2)16-12(17(25)26)15-19-8-10-7-18-14-11(9-20-23(14)6-3)13(10)24(15)21-16/h7-9H,4-6H2,1-3H3,(H,25,26)
InChIKeyGQLUNHVJJONSRL-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.19
Rot. Bonds5

About 4-(diethylamino)-13-ethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene-5-carboxylic acid

4-(diethylamino)-13-ethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene-5-carboxylic acid (PubChem CID 23331652) has the molecular formula C17H19N7O2 and a molecular weight of 353.39 g/mol. Its IUPAC name is 4-(diethylamino)-13-ethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene-5-carboxylic acid.

Molecular Properties

Compound Name4-(diethylamino)-13-ethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene-5-carboxylic acid
PubChem CID23331652
Molecular FormulaC17H19N7O2
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Name4-(diethylamino)-13-ethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene-5-carboxylic acid
SMILESCCN(CC)c1nn2c(ncc3cnc4c(cnn4CC)c32)c1C(=O)O
InChIInChI=1S/C17H19N7O2/c1-4-22(5-2)16-12(17(25)26)15-19-8-10-7-18-14-11(9-20-23(14)6-3)13(10)24(15)21-16/h7-9H,4-6H2,1-3H3,(H,25,26)
InChIKeyGQLUNHVJJONSRL-UHFFFAOYSA-N
XLogP2.19
TPSA101.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(diethylamino)-13-ethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-13-ethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene-5-carboxylic acid?
The IUPAC name of 4-(diethylamino)-13-ethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene-5-carboxylic acid (CID 23331652) is 4-(diethylamino)-13-ethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene-5-carboxylic acid.
What is the SMILES notation for 4-(diethylamino)-13-ethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene-5-carboxylic acid?
The canonical SMILES for 4-(diethylamino)-13-ethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene-5-carboxylic acid is CCN(CC)c1nn2c(ncc3cnc4c(cnn4CC)c32)c1C(=O)O.
What is the InChIKey of 4-(diethylamino)-13-ethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene-5-carboxylic acid?
The InChIKey is GQLUNHVJJONSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O2/c1-4-22(5-2)16-12(17(25)26)15-19-8-10-7-18-14-11(9-20-23(14)6-3)13(10)24(15)21-16/h7-9H,4-6H2,1-3H3,(H,25,26).
What are the key properties of 4-(diethylamino)-13-ethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene-5-carboxylic acid?
4-(diethylamino)-13-ethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene-5-carboxylic acid has a molecular weight of 353.39 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-13-ethyl-2,3,7,11,13,14-hexazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(16),3,5,7,9,11,14-heptaene-5-carboxylic acid is sourced from PubChem (CID 23331652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).