4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione

C15H17N5O2 — CID 164884320

IUPAC4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione
SMILESCC1CN2c3c(c(=O)[nH]c4ncccc34)N(C)C(=O)C2CN1
InChIInChI=1S/C15H17N5O2/c1-8-7-20-10(6-17-8)15(22)19(2)12-11(20)9-4-3-5-16-13(9)18-14(12)21/h3-5,8,10,17H,6-7H2,1-2H3,(H,16,18,21)
InChIKeyDTXINBKIYOUGSC-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.07
Rot. Bonds

About 4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione

4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione (PubChem CID 164884320) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione.

Molecular Properties

Compound Name4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione
PubChem CID164884320
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione
SMILESCC1CN2c3c(c(=O)[nH]c4ncccc34)N(C)C(=O)C2CN1
InChIInChI=1S/C15H17N5O2/c1-8-7-20-10(6-17-8)15(22)19(2)12-11(20)9-4-3-5-16-13(9)18-14(12)21/h3-5,8,10,17H,6-7H2,1-2H3,(H,16,18,21)
InChIKeyDTXINBKIYOUGSC-UHFFFAOYSA-N
XLogP0.07
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione?
The IUPAC name of 4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione (CID 164884320) is 4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione.
What is the SMILES notation for 4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione?
The canonical SMILES for 4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione is CC1CN2c3c(c(=O)[nH]c4ncccc34)N(C)C(=O)C2CN1.
What is the InChIKey of 4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione?
The InChIKey is DTXINBKIYOUGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-8-7-20-10(6-17-8)15(22)19(2)12-11(20)9-4-3-5-16-13(9)18-14(12)21/h3-5,8,10,17H,6-7H2,1-2H3,(H,16,18,21).
What are the key properties of 4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione?
4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione has a molecular weight of 299.33 g/mol, XLogP of 0.07, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dimethyl-2,5,9,12,14-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione is sourced from PubChem (CID 164884320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).