(11R,15S)-8-ethyl-4-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one

C13H17N5O — CID 10753773

IUPAC(11R,15S)-8-ethyl-4-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
SMILESCCN1C(=O)c2[nH]c(C)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C13H17N5O/c1-3-17-12(19)10-11(15-7(2)14-10)18-9-6-4-5-8(9)16-13(17)18/h8-9H,3-6H2,1-2H3,(H,14,15)/t8-,9+/m1/s1
InChIKeyQMINYJDOFVFKDZ-BDAKNGLRSA-N
MW259.31 g/mol
LogP1.29
Rot. Bonds1

About (11R,15S)-8-ethyl-4-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one

(11R,15S)-8-ethyl-4-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one (PubChem CID 10753773) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is (11R,15S)-8-ethyl-4-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-8-ethyl-4-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
PubChem CID10753773
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name(11R,15S)-8-ethyl-4-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
SMILESCCN1C(=O)c2[nH]c(C)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C13H17N5O/c1-3-17-12(19)10-11(15-7(2)14-10)18-9-6-4-5-8(9)16-13(17)18/h8-9H,3-6H2,1-2H3,(H,14,15)/t8-,9+/m1/s1
InChIKeyQMINYJDOFVFKDZ-BDAKNGLRSA-N
XLogP1.29
TPSA64.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11R,15S)-8-ethyl-4-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-8-ethyl-4-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The IUPAC name of (11R,15S)-8-ethyl-4-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one (CID 10753773) is (11R,15S)-8-ethyl-4-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one.
What is the SMILES notation for (11R,15S)-8-ethyl-4-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The canonical SMILES for (11R,15S)-8-ethyl-4-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one is CCN1C(=O)c2[nH]c(C)nc2N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-8-ethyl-4-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The InChIKey is QMINYJDOFVFKDZ-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H17N5O/c1-3-17-12(19)10-11(15-7(2)14-10)18-9-6-4-5-8(9)16-13(17)18/h8-9H,3-6H2,1-2H3,(H,14,15)/t8-,9+/m1/s1.
What are the key properties of (11R,15S)-8-ethyl-4-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
(11R,15S)-8-ethyl-4-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one has a molecular weight of 259.31 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-8-ethyl-4-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one is sourced from PubChem (CID 10753773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).