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

C19H21N5O — CID 10497022

IUPAC(11R,15S)-3-benzyl-5,8-dimethyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one
SMILESCc1nn(Cc2ccccc2)c2c1C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIInChI=1S/C19H21N5O/c1-12-16-17(23(21-12)11-13-7-4-3-5-8-13)24-15-10-6-9-14(15)20-19(24)22(2)18(16)25/h3-5,7-8,14-15H,6,9-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyYVOOLDONOWRIEB-CABCVRRESA-N
MW335.41 g/mol
LogP2.42
Rot. Bonds2

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

(11R,15S)-3-benzyl-5,8-dimethyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one (PubChem CID 10497022) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is (11R,15S)-3-benzyl-5,8-dimethyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one.

Molecular Properties

Compound Name(11R,15S)-3-benzyl-5,8-dimethyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one
PubChem CID10497022
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name(11R,15S)-3-benzyl-5,8-dimethyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one
SMILESCc1nn(Cc2ccccc2)c2c1C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIInChI=1S/C19H21N5O/c1-12-16-17(23(21-12)11-13-7-4-3-5-8-13)24-15-10-6-9-14(15)20-19(24)22(2)18(16)25/h3-5,7-8,14-15H,6,9-11H2,1-2H3/t14-,15+/m1/s1
InChIKeyYVOOLDONOWRIEB-CABCVRRESA-N
XLogP2.42
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (11R,15S)-3-benzyl-5,8-dimethyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
The IUPAC name of (11R,15S)-3-benzyl-5,8-dimethyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one (CID 10497022) is (11R,15S)-3-benzyl-5,8-dimethyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one.
What is the SMILES notation for (11R,15S)-3-benzyl-5,8-dimethyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
The canonical SMILES for (11R,15S)-3-benzyl-5,8-dimethyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one is Cc1nn(Cc2ccccc2)c2c1C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12.
What is the InChIKey of (11R,15S)-3-benzyl-5,8-dimethyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
The InChIKey is YVOOLDONOWRIEB-CABCVRRESA-N. The full InChI is InChI=1S/C19H21N5O/c1-12-16-17(23(21-12)11-13-7-4-3-5-8-13)24-15-10-6-9-14(15)20-19(24)22(2)18(16)25/h3-5,7-8,14-15H,6,9-11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (11R,15S)-3-benzyl-5,8-dimethyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one?
(11R,15S)-3-benzyl-5,8-dimethyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one has a molecular weight of 335.41 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-3-benzyl-5,8-dimethyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one is sourced from PubChem (CID 10497022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).