1-[1-[2-[(4aS,8aR)-8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-methoxyindazol-3-yl]-2,2-dimethylpropan-1-one

C25H35N3O3 — CID 142895397

IUPAC1-[1-[2-[(4aS,8aR)-8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-methoxyindazol-3-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc2c(C(=O)C(C)(C)C)nn(CC(=O)N3CC[C@@H]4CCCC[C@@]4(C)C3)c2c1
InChIInChI=1S/C25H35N3O3/c1-24(2,3)23(30)22-19-10-9-18(31-5)14-20(19)28(26-22)15-21(29)27-13-11-17-8-6-7-12-25(17,4)16-27/h9-10,14,17H,6-8,11-13,15-16H2,1-5H3/t17-,25-/m0/s1
InChIKeyLPXODWWGKKGCOS-GKVSMKOHSA-N
MW425.57 g/mol
LogP4.70
Rot. Bonds4

About 1-[1-[2-[(4aS,8aR)-8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-methoxyindazol-3-yl]-2,2-dimethylpropan-1-one

1-[1-[2-[(4aS,8aR)-8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-methoxyindazol-3-yl]-2,2-dimethylpropan-1-one (PubChem CID 142895397) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[1-[2-[(4aS,8aR)-8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-methoxyindazol-3-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[1-[2-[(4aS,8aR)-8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-methoxyindazol-3-yl]-2,2-dimethylpropan-1-one
PubChem CID142895397
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name1-[1-[2-[(4aS,8aR)-8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-methoxyindazol-3-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc2c(C(=O)C(C)(C)C)nn(CC(=O)N3CC[C@@H]4CCCC[C@@]4(C)C3)c2c1
InChIInChI=1S/C25H35N3O3/c1-24(2,3)23(30)22-19-10-9-18(31-5)14-20(19)28(26-22)15-21(29)27-13-11-17-8-6-7-12-25(17,4)16-27/h9-10,14,17H,6-8,11-13,15-16H2,1-5H3/t17-,25-/m0/s1
InChIKeyLPXODWWGKKGCOS-GKVSMKOHSA-N
XLogP4.70
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[1-[2-[(4aS,8aR)-8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-methoxyindazol-3-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(4aS,8aR)-8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-methoxyindazol-3-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[1-[2-[(4aS,8aR)-8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-methoxyindazol-3-yl]-2,2-dimethylpropan-1-one (CID 142895397) is 1-[1-[2-[(4aS,8aR)-8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-methoxyindazol-3-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[1-[2-[(4aS,8aR)-8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-methoxyindazol-3-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[1-[2-[(4aS,8aR)-8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-methoxyindazol-3-yl]-2,2-dimethylpropan-1-one is COc1ccc2c(C(=O)C(C)(C)C)nn(CC(=O)N3CC[C@@H]4CCCC[C@@]4(C)C3)c2c1.
What is the InChIKey of 1-[1-[2-[(4aS,8aR)-8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-methoxyindazol-3-yl]-2,2-dimethylpropan-1-one?
The InChIKey is LPXODWWGKKGCOS-GKVSMKOHSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-24(2,3)23(30)22-19-10-9-18(31-5)14-20(19)28(26-22)15-21(29)27-13-11-17-8-6-7-12-25(17,4)16-27/h9-10,14,17H,6-8,11-13,15-16H2,1-5H3/t17-,25-/m0/s1.
What are the key properties of 1-[1-[2-[(4aS,8aR)-8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-methoxyindazol-3-yl]-2,2-dimethylpropan-1-one?
1-[1-[2-[(4aS,8aR)-8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-methoxyindazol-3-yl]-2,2-dimethylpropan-1-one has a molecular weight of 425.57 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(4aS,8aR)-8a-methyl-1,3,4,4a,5,6,7,8-octahydroisoquinolin-2-yl]-2-oxoethyl]-6-methoxyindazol-3-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 142895397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).