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

C14H19N5O — CID 10659857

IUPAC(11R,15S)-4-methyl-8-propan-2-yl-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(C)C)C1=N[C@@H]3CCC[C@@H]3N12
InChIInChI=1S/C14H19N5O/c1-7(2)18-13(20)11-12(16-8(3)15-11)19-10-6-4-5-9(10)17-14(18)19/h7,9-10H,4-6H2,1-3H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyLOCOQGVRXFGBPP-ZJUUUORDSA-N
MW273.34 g/mol
LogP1.68
Rot. Bonds1

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

(11R,15S)-4-methyl-8-propan-2-yl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one (PubChem CID 10659857) has the molecular formula C14H19N5O and a molecular weight of 273.34 g/mol. Its IUPAC name is (11R,15S)-4-methyl-8-propan-2-yl-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-methyl-8-propan-2-yl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
PubChem CID10659857
Molecular FormulaC14H19N5O
Molecular Weight273.34 g/mol
Exact Mass273.16
IUPAC Name(11R,15S)-4-methyl-8-propan-2-yl-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(C)C)C1=N[C@@H]3CCC[C@@H]3N12
InChIInChI=1S/C14H19N5O/c1-7(2)18-13(20)11-12(16-8(3)15-11)19-10-6-4-5-9(10)17-14(18)19/h7,9-10H,4-6H2,1-3H3,(H,15,16)/t9-,10+/m1/s1
InChIKeyLOCOQGVRXFGBPP-ZJUUUORDSA-N
XLogP1.68
TPSA64.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11R,15S)-4-methyl-8-propan-2-yl-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)-4-methyl-8-propan-2-yl-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-methyl-8-propan-2-yl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one (CID 10659857) is (11R,15S)-4-methyl-8-propan-2-yl-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-methyl-8-propan-2-yl-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-methyl-8-propan-2-yl-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(C)C)C1=N[C@@H]3CCC[C@@H]3N12.
What is the InChIKey of (11R,15S)-4-methyl-8-propan-2-yl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
The InChIKey is LOCOQGVRXFGBPP-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H19N5O/c1-7(2)18-13(20)11-12(16-8(3)15-11)19-10-6-4-5-9(10)17-14(18)19/h7,9-10H,4-6H2,1-3H3,(H,15,16)/t9-,10+/m1/s1.
What are the key properties of (11R,15S)-4-methyl-8-propan-2-yl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one?
(11R,15S)-4-methyl-8-propan-2-yl-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 273.34 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-4-methyl-8-propan-2-yl-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 10659857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).