13-ethyl-8-(4-methylpiperazin-1-yl)-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

C18H20N8O2 — CID 23331628

IUPAC13-ethyl-8-(4-methylpiperazin-1-yl)-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
SMILESCCn1ncc2c1ncc1c(N3CCN(C)CC3)nc3c(C(=O)O)cnn3c12
InChIInChI=1S/C18H20N8O2/c1-3-25-15-12(9-20-25)14-11(8-19-15)16(24-6-4-23(2)5-7-24)22-17-13(18(27)28)10-21-26(14)17/h8-10H,3-7H2,1-2H3,(H,27,28)
InChIKeyGMCBLCQPKWRICH-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.10
Rot. Bonds3

About 13-ethyl-8-(4-methylpiperazin-1-yl)-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

13-ethyl-8-(4-methylpiperazin-1-yl)-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 23331628) has the molecular formula C18H20N8O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 13-ethyl-8-(4-methylpiperazin-1-yl)-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 Name13-ethyl-8-(4-methylpiperazin-1-yl)-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 CID23331628
Molecular FormulaC18H20N8O2
Molecular Weight380.41 g/mol
Exact Mass380.17
IUPAC Name13-ethyl-8-(4-methylpiperazin-1-yl)-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
SMILESCCn1ncc2c1ncc1c(N3CCN(C)CC3)nc3c(C(=O)O)cnn3c12
InChIInChI=1S/C18H20N8O2/c1-3-25-15-12(9-20-25)14-11(8-19-15)16(24-6-4-23(2)5-7-24)22-17-13(18(27)28)10-21-26(14)17/h8-10H,3-7H2,1-2H3,(H,27,28)
InChIKeyGMCBLCQPKWRICH-UHFFFAOYSA-N
XLogP1.10
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 13-ethyl-8-(4-methylpiperazin-1-yl)-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 13-ethyl-8-(4-methylpiperazin-1-yl)-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 13-ethyl-8-(4-methylpiperazin-1-yl)-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 23331628) is 13-ethyl-8-(4-methylpiperazin-1-yl)-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 13-ethyl-8-(4-methylpiperazin-1-yl)-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 13-ethyl-8-(4-methylpiperazin-1-yl)-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 CCn1ncc2c1ncc1c(N3CCN(C)CC3)nc3c(C(=O)O)cnn3c12.
What is the InChIKey of 13-ethyl-8-(4-methylpiperazin-1-yl)-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 GMCBLCQPKWRICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O2/c1-3-25-15-12(9-20-25)14-11(8-19-15)16(24-6-4-23(2)5-7-24)22-17-13(18(27)28)10-21-26(14)17/h8-10H,3-7H2,1-2H3,(H,27,28).
What are the key properties of 13-ethyl-8-(4-methylpiperazin-1-yl)-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?
13-ethyl-8-(4-methylpiperazin-1-yl)-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 380.41 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-8-(4-methylpiperazin-1-yl)-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 23331628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).