(4aS,10aS)-6,6-dimethyl-2-phenyl-3,4a,5,7,8,9,10,10a-octahydrobenzo[g]phthalazine-1,4-dione

C20H24N2O2 — CID 6934414

IUPAC(4aS,10aS)-6,6-dimethyl-2-phenyl-3,4a,5,7,8,9,10,10a-octahydrobenzo[g]phthalazine-1,4-dione
SMILESCC1(C)CCCC2=C1C[C@@H]1C(=O)NN(c3ccccc3)C(=O)[C@H]1C2
InChIInChI=1S/C20H24N2O2/c1-20(2)10-6-7-13-11-16-15(12-17(13)20)18(23)21-22(19(16)24)14-8-4-3-5-9-14/h3-5,8-9,15-16H,6-7,10-12H2,1-2H3,(H,21,23)/t15-,16-/m0/s1
InChIKeySEEZGBPPAWHPMP-HOTGVXAUSA-N
MW324.42 g/mol
LogP3.60
Rot. Bonds1

About (4aS,10aS)-6,6-dimethyl-2-phenyl-3,4a,5,7,8,9,10,10a-octahydrobenzo[g]phthalazine-1,4-dione

(4aS,10aS)-6,6-dimethyl-2-phenyl-3,4a,5,7,8,9,10,10a-octahydrobenzo[g]phthalazine-1,4-dione (PubChem CID 6934414) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (4aS,10aS)-6,6-dimethyl-2-phenyl-3,4a,5,7,8,9,10,10a-octahydrobenzo[g]phthalazine-1,4-dione.

Molecular Properties

Compound Name(4aS,10aS)-6,6-dimethyl-2-phenyl-3,4a,5,7,8,9,10,10a-octahydrobenzo[g]phthalazine-1,4-dione
PubChem CID6934414
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(4aS,10aS)-6,6-dimethyl-2-phenyl-3,4a,5,7,8,9,10,10a-octahydrobenzo[g]phthalazine-1,4-dione
SMILESCC1(C)CCCC2=C1C[C@@H]1C(=O)NN(c3ccccc3)C(=O)[C@H]1C2
InChIInChI=1S/C20H24N2O2/c1-20(2)10-6-7-13-11-16-15(12-17(13)20)18(23)21-22(19(16)24)14-8-4-3-5-9-14/h3-5,8-9,15-16H,6-7,10-12H2,1-2H3,(H,21,23)/t15-,16-/m0/s1
InChIKeySEEZGBPPAWHPMP-HOTGVXAUSA-N
XLogP3.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-6,6-dimethyl-2-phenyl-3,4a,5,7,8,9,10,10a-octahydrobenzo[g]phthalazine-1,4-dione?
The IUPAC name of (4aS,10aS)-6,6-dimethyl-2-phenyl-3,4a,5,7,8,9,10,10a-octahydrobenzo[g]phthalazine-1,4-dione (CID 6934414) is (4aS,10aS)-6,6-dimethyl-2-phenyl-3,4a,5,7,8,9,10,10a-octahydrobenzo[g]phthalazine-1,4-dione.
What is the SMILES notation for (4aS,10aS)-6,6-dimethyl-2-phenyl-3,4a,5,7,8,9,10,10a-octahydrobenzo[g]phthalazine-1,4-dione?
The canonical SMILES for (4aS,10aS)-6,6-dimethyl-2-phenyl-3,4a,5,7,8,9,10,10a-octahydrobenzo[g]phthalazine-1,4-dione is CC1(C)CCCC2=C1C[C@@H]1C(=O)NN(c3ccccc3)C(=O)[C@H]1C2.
What is the InChIKey of (4aS,10aS)-6,6-dimethyl-2-phenyl-3,4a,5,7,8,9,10,10a-octahydrobenzo[g]phthalazine-1,4-dione?
The InChIKey is SEEZGBPPAWHPMP-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-20(2)10-6-7-13-11-16-15(12-17(13)20)18(23)21-22(19(16)24)14-8-4-3-5-9-14/h3-5,8-9,15-16H,6-7,10-12H2,1-2H3,(H,21,23)/t15-,16-/m0/s1.
What are the key properties of (4aS,10aS)-6,6-dimethyl-2-phenyl-3,4a,5,7,8,9,10,10a-octahydrobenzo[g]phthalazine-1,4-dione?
(4aS,10aS)-6,6-dimethyl-2-phenyl-3,4a,5,7,8,9,10,10a-octahydrobenzo[g]phthalazine-1,4-dione has a molecular weight of 324.42 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-6,6-dimethyl-2-phenyl-3,4a,5,7,8,9,10,10a-octahydrobenzo[g]phthalazine-1,4-dione is sourced from PubChem (CID 6934414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).