2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide

C25H26N2O3 — CID 11940771

IUPAC2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide
SMILESO=C(CN1CC[C@H]2CCCC[C@@H]2C1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H26N2O3/c28-22(15-27-13-12-16-6-1-2-7-17(16)14-27)26-21-11-5-10-20-23(21)25(30)19-9-4-3-8-18(19)24(20)29/h3-5,8-11,16-17H,1-2,6-7,12-15H2,(H,26,28)/t16-,17-/m1/s1
InChIKeyRCSAWLRRCLUHDX-IAGOWNOFSA-N
MW402.49 g/mol
LogP3.91
Rot. Bonds3

About 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide (PubChem CID 11940771) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide
PubChem CID11940771
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide
SMILESO=C(CN1CC[C@H]2CCCC[C@@H]2C1)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C25H26N2O3/c28-22(15-27-13-12-16-6-1-2-7-17(16)14-27)26-21-11-5-10-20-23(21)25(30)19-9-4-3-8-18(19)24(20)29/h3-5,8-11,16-17H,1-2,6-7,12-15H2,(H,26,28)/t16-,17-/m1/s1
InChIKeyRCSAWLRRCLUHDX-IAGOWNOFSA-N
XLogP3.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-phenylphenyl)acetamide
CID 11940894
N-(9,10-dioxoanthracen-1-yl)-2-piperidin-1-ylacetamide
CID 3849711
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-iodophenyl)acetamide
CID 11940842
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)acetamide
CID 11940545
methyl 1-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742448
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide
CID 8930746
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,6-dichlorophenyl)acetamide
CID 11940729
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940583
2-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 11940393
4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide
CID 11940672
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 11940617
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 11940458

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide?
The IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide (CID 11940771) is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide?
The canonical SMILES for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide is O=C(CN1CC[C@H]2CCCC[C@@H]2C1)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide?
The InChIKey is RCSAWLRRCLUHDX-IAGOWNOFSA-N. The full InChI is InChI=1S/C25H26N2O3/c28-22(15-27-13-12-16-6-1-2-7-17(16)14-27)26-21-11-5-10-20-23(21)25(30)19-9-4-3-8-18(19)24(20)29/h3-5,8-11,16-17H,1-2,6-7,12-15H2,(H,26,28)/t16-,17-/m1/s1.
What are the key properties of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide?
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide has a molecular weight of 402.49 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(9,10-dioxoanthracen-1-yl)acetamide is sourced from PubChem (CID 11940771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).