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

C12H15N5O — CID 10776762

IUPAC(11R,15S)-4,8-dimethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
SMILESCc1nc2c([nH]1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIInChI=1S/C12H15N5O/c1-6-13-9-10(14-6)17-8-5-3-4-7(8)15-12(17)16(2)11(9)18/h7-8H,3-5H2,1-2H3,(H,13,14)/t7-,8+/m1/s1
InChIKeyARPIRHYHUOOCNG-SFYZADRCSA-N
MW245.29 g/mol
LogP0.90
Rot. Bonds

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

(11R,15S)-4,8-dimethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one (PubChem CID 10776762) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is (11R,15S)-4,8-dimethyl-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)-4,8-dimethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
PubChem CID10776762
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name(11R,15S)-4,8-dimethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
SMILESCc1nc2c([nH]1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIInChI=1S/C12H15N5O/c1-6-13-9-10(14-6)17-8-5-3-4-7(8)15-12(17)16(2)11(9)18/h7-8H,3-5H2,1-2H3,(H,13,14)/t7-,8+/m1/s1
InChIKeyARPIRHYHUOOCNG-SFYZADRCSA-N
XLogP0.90
TPSA64.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11R,15S)-4,8-dimethyl-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-4,8-dimethyl-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)-4,8-dimethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one (CID 10776762) is (11R,15S)-4,8-dimethyl-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)-4,8-dimethyl-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)-4,8-dimethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one is Cc1nc2c([nH]1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12.
What is the InChIKey of (11R,15S)-4,8-dimethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The InChIKey is ARPIRHYHUOOCNG-SFYZADRCSA-N. The full InChI is InChI=1S/C12H15N5O/c1-6-13-9-10(14-6)17-8-5-3-4-7(8)15-12(17)16(2)11(9)18/h7-8H,3-5H2,1-2H3,(H,13,14)/t7-,8+/m1/s1.
What are the key properties of (11R,15S)-4,8-dimethyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
(11R,15S)-4,8-dimethyl-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 245.29 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-4,8-dimethyl-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 10776762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).