(1S,11R)-11,14,14-trimethyl-3,4,6,7,9-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,7,9-trien-5-one

C12H15N5O — CID 10776761

IUPAC(1S,11R)-11,14,14-trimethyl-3,4,6,7,9-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,7,9-trien-5-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1nc3n[nH]c(=O)n3nc12
InChIInChI=1S/C12H15N5O/c1-11(2)6-4-5-12(11,3)8-7(6)16-17-9(13-8)14-15-10(17)18/h6H,4-5H2,1-3H3,(H,15,18)/t6-,12+/m1/s1
InChIKeyLDOMIIBRKXCXRN-INWYIAFRSA-N
MW245.29 g/mol
LogP0.99
Rot. Bonds

About (1S,11R)-11,14,14-trimethyl-3,4,6,7,9-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,7,9-trien-5-one

(1S,11R)-11,14,14-trimethyl-3,4,6,7,9-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,7,9-trien-5-one (PubChem CID 10776761) has the molecular formula C12H15N5O and a molecular weight of 245.29 g/mol. Its IUPAC name is (1S,11R)-11,14,14-trimethyl-3,4,6,7,9-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,7,9-trien-5-one.

Molecular Properties

Compound Name(1S,11R)-11,14,14-trimethyl-3,4,6,7,9-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,7,9-trien-5-one
PubChem CID10776761
Molecular FormulaC12H15N5O
Molecular Weight245.29 g/mol
Exact Mass245.13
IUPAC Name(1S,11R)-11,14,14-trimethyl-3,4,6,7,9-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,7,9-trien-5-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)c1nc3n[nH]c(=O)n3nc12
InChIInChI=1S/C12H15N5O/c1-11(2)6-4-5-12(11,3)8-7(6)16-17-9(13-8)14-15-10(17)18/h6H,4-5H2,1-3H3,(H,15,18)/t6-,12+/m1/s1
InChIKeyLDOMIIBRKXCXRN-INWYIAFRSA-N
XLogP0.99
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,11R)-11,14,14-trimethyl-3,4,6,7,9-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,7,9-trien-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11R)-11,14,14-trimethyl-3,4,6,7,9-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,7,9-trien-5-one?
The IUPAC name of (1S,11R)-11,14,14-trimethyl-3,4,6,7,9-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,7,9-trien-5-one (CID 10776761) is (1S,11R)-11,14,14-trimethyl-3,4,6,7,9-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,7,9-trien-5-one.
What is the SMILES notation for (1S,11R)-11,14,14-trimethyl-3,4,6,7,9-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,7,9-trien-5-one?
The canonical SMILES for (1S,11R)-11,14,14-trimethyl-3,4,6,7,9-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,7,9-trien-5-one is CC1(C)[C@@H]2CC[C@@]1(C)c1nc3n[nH]c(=O)n3nc12.
What is the InChIKey of (1S,11R)-11,14,14-trimethyl-3,4,6,7,9-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,7,9-trien-5-one?
The InChIKey is LDOMIIBRKXCXRN-INWYIAFRSA-N. The full InChI is InChI=1S/C12H15N5O/c1-11(2)6-4-5-12(11,3)8-7(6)16-17-9(13-8)14-15-10(17)18/h6H,4-5H2,1-3H3,(H,15,18)/t6-,12+/m1/s1.
What are the key properties of (1S,11R)-11,14,14-trimethyl-3,4,6,7,9-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,7,9-trien-5-one?
(1S,11R)-11,14,14-trimethyl-3,4,6,7,9-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,7,9-trien-5-one has a molecular weight of 245.29 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-11,14,14-trimethyl-3,4,6,7,9-pentazatetracyclo[9.2.1.02,10.04,8]tetradeca-2,7,9-trien-5-one is sourced from PubChem (CID 10776761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).