3,8-diamino-11-(2-hydroxyethyl)-12-methyl-2,4,5,7,9,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,11-pentaen-10-one

C10H12N8O2 — CID 82626342

IUPAC3,8-diamino-11-(2-hydroxyethyl)-12-methyl-2,4,5,7,9,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,11-pentaen-10-one
SMILESCc1nc2n(c(N)nc3nnc(N)n32)c(=O)c1CCO
InChIInChI=1S/C10H12N8O2/c1-4-5(2-3-19)6(20)17-7(11)14-9-16-15-8(12)18(9)10(17)13-4/h19H,2-3H2,1H3,(H2,12,15)(H2,11,14,16)
InChIKeyDGYUHRSRWMHCLP-UHFFFAOYSA-N
MW276.26 g/mol
LogP-1.86
Rot. Bonds2

About 3,8-diamino-11-(2-hydroxyethyl)-12-methyl-2,4,5,7,9,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,11-pentaen-10-one

3,8-diamino-11-(2-hydroxyethyl)-12-methyl-2,4,5,7,9,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,11-pentaen-10-one (PubChem CID 82626342) has the molecular formula C10H12N8O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 3,8-diamino-11-(2-hydroxyethyl)-12-methyl-2,4,5,7,9,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,11-pentaen-10-one.

Molecular Properties

Compound Name3,8-diamino-11-(2-hydroxyethyl)-12-methyl-2,4,5,7,9,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,11-pentaen-10-one
PubChem CID82626342
Molecular FormulaC10H12N8O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name3,8-diamino-11-(2-hydroxyethyl)-12-methyl-2,4,5,7,9,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,11-pentaen-10-one
SMILESCc1nc2n(c(N)nc3nnc(N)n32)c(=O)c1CCO
InChIInChI=1S/C10H12N8O2/c1-4-5(2-3-19)6(20)17-7(11)14-9-16-15-8(12)18(9)10(17)13-4/h19H,2-3H2,1H3,(H2,12,15)(H2,11,14,16)
InChIKeyDGYUHRSRWMHCLP-UHFFFAOYSA-N
XLogP-1.86
TPSA149.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3,8-diamino-11-(2-hydroxyethyl)-12-methyl-2,4,5,7,9,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,11-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,8-diamino-11-(2-hydroxyethyl)-12-methyl-2,4,5,7,9,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,11-pentaen-10-one?
The IUPAC name of 3,8-diamino-11-(2-hydroxyethyl)-12-methyl-2,4,5,7,9,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,11-pentaen-10-one (CID 82626342) is 3,8-diamino-11-(2-hydroxyethyl)-12-methyl-2,4,5,7,9,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,11-pentaen-10-one.
What is the SMILES notation for 3,8-diamino-11-(2-hydroxyethyl)-12-methyl-2,4,5,7,9,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,11-pentaen-10-one?
The canonical SMILES for 3,8-diamino-11-(2-hydroxyethyl)-12-methyl-2,4,5,7,9,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,11-pentaen-10-one is Cc1nc2n(c(N)nc3nnc(N)n32)c(=O)c1CCO.
What is the InChIKey of 3,8-diamino-11-(2-hydroxyethyl)-12-methyl-2,4,5,7,9,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,11-pentaen-10-one?
The InChIKey is DGYUHRSRWMHCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N8O2/c1-4-5(2-3-19)6(20)17-7(11)14-9-16-15-8(12)18(9)10(17)13-4/h19H,2-3H2,1H3,(H2,12,15)(H2,11,14,16).
What are the key properties of 3,8-diamino-11-(2-hydroxyethyl)-12-methyl-2,4,5,7,9,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,11-pentaen-10-one?
3,8-diamino-11-(2-hydroxyethyl)-12-methyl-2,4,5,7,9,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,11-pentaen-10-one has a molecular weight of 276.26 g/mol, XLogP of -1.86, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diamino-11-(2-hydroxyethyl)-12-methyl-2,4,5,7,9,13-hexazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,11-pentaen-10-one is sourced from PubChem (CID 82626342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).