8-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one

C24H28N6O2 — CID 92575900

IUPAC8-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one
SMILESO=C1N2CCN=C2c2cnn(-c3ccccc3)c2N1CC(=O)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C24H28N6O2/c31-21(27-13-6-8-17-7-4-5-11-20(17)27)16-29-23-19(22-25-12-14-28(22)24(29)32)15-26-30(23)18-9-2-1-3-10-18/h1-3,9-10,15,17,20H,4-8,11-14,16H2/t17-,20-/m0/s1
InChIKeyYYDKUWYNTHJBKS-PXNSSMCTSA-N
MW432.53 g/mol
LogP3.06
Rot. Bonds3

About 8-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one

8-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one (PubChem CID 92575900) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 8-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one.

Molecular Properties

Compound Name8-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one
PubChem CID92575900
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name8-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one
SMILESO=C1N2CCN=C2c2cnn(-c3ccccc3)c2N1CC(=O)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C24H28N6O2/c31-21(27-13-6-8-17-7-4-5-11-20(17)27)16-29-23-19(22-25-12-14-28(22)24(29)32)15-26-30(23)18-9-2-1-3-10-18/h1-3,9-10,15,17,20H,4-8,11-14,16H2/t17-,20-/m0/s1
InChIKeyYYDKUWYNTHJBKS-PXNSSMCTSA-N
XLogP3.06
TPSA74.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one?
The IUPAC name of 8-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one (CID 92575900) is 8-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one.
What is the SMILES notation for 8-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one?
The canonical SMILES for 8-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one is O=C1N2CCN=C2c2cnn(-c3ccccc3)c2N1CC(=O)N1CCC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 8-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one?
The InChIKey is YYDKUWYNTHJBKS-PXNSSMCTSA-N. The full InChI is InChI=1S/C24H28N6O2/c31-21(27-13-6-8-17-7-4-5-11-20(17)27)16-29-23-19(22-25-12-14-28(22)24(29)32)15-26-30(23)18-9-2-1-3-10-18/h1-3,9-10,15,17,20H,4-8,11-14,16H2/t17-,20-/m0/s1.
What are the key properties of 8-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one?
8-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one has a molecular weight of 432.53 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-10-phenyl-3,6,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,11-trien-7-one is sourced from PubChem (CID 92575900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).