(4aR,10bR)-8-anthracen-9-yl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

C29H27NO — CID 54014229

About (4aR,10bR)-8-anthracen-9-yl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

(4aR,10bR)-8-anthracen-9-yl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (PubChem CID 54014229) has the molecular formula C29H27NO and a molecular weight of 405.54 g/mol. Its IUPAC name is (4aR,10bR)-8-anthracen-9-yl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

• Compound Name: (4aR,10bR)-8-anthracen-9-yl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
• PubChem CID: 54014229
• Molecular Formula: C29H27NO
• Molecular Weight: 405.54 g/mol
• Exact Mass: 405.21
• IUPAC Name: (4aR,10bR)-8-anthracen-9-yl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
• SMILES: CN1C(=O)CC[C@]2(C)c3ccc(-c4c5ccccc5cc5ccccc45)cc3CC[C@@H]12
• InChI: InChI=1S/C29H27NO/c1-29-16-15-27(31)30(2)26(29)14-12-21-18-22(11-13-25(21)29)28-23-9-5-3-7-19(23)17-20-8-4-6-10-24(20)28/h3-11,13,17-18,26H,12,14-16H2,1-2H3/t26-,29-/m1/s1
• InChIKey: KUMUGRLFZNNFKP-GGXMVOPNSA-N
• XLogP: 6.48
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.54
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-8-anthracen-9-yl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?

The IUPAC name of (4aR,10bR)-8-anthracen-9-yl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (CID 54014229) is (4aR,10bR)-8-anthracen-9-yl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.

What is the SMILES notation for (4aR,10bR)-8-anthracen-9-yl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?

The canonical SMILES for (4aR,10bR)-8-anthracen-9-yl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is CN1C(=O)CC[C@]2(C)c3ccc(-c4c5ccccc5cc5ccccc45)cc3CC[C@@H]12.

What is the InChIKey of (4aR,10bR)-8-anthracen-9-yl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?

The InChIKey is KUMUGRLFZNNFKP-GGXMVOPNSA-N. The full InChI is InChI=1S/C29H27NO/c1-29-16-15-27(31)30(2)26(29)14-12-21-18-22(11-13-25(21)29)28-23-9-5-3-7-19(23)17-20-8-4-6-10-24(20)28/h3-11,13,17-18,26H,12,14-16H2,1-2H3/t26-,29-/m1/s1.

What are the key properties of (4aR,10bR)-8-anthracen-9-yl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?

(4aR,10bR)-8-anthracen-9-yl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 405.54 g/mol, XLogP of 6.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,10bR)-8-anthracen-9-yl-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 54014229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).