(3-tert-butylphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate

C29H39NO4 — CID 22849888

About (3-tert-butylphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate

(3-tert-butylphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate (PubChem CID 22849888) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is (3-tert-butylphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate.

Molecular Properties

• Compound Name: (3-tert-butylphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
• PubChem CID: 22849888
• Molecular Formula: C29H39NO4
• Molecular Weight: 465.63 g/mol
• Exact Mass: 465.29
• IUPAC Name: (3-tert-butylphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate
• SMILES: CC(C)(C)c1cccc(OC(=O)[C@H]2CC[C@H]3[C@@H]4C(=O)C[C@H]5NC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1
• InChI: InChI=1S/C29H39NO4/c1-27(2,3)17-7-6-8-18(15-17)34-26(33)21-10-9-19-25-20(11-13-28(19,21)4)29(5)14-12-24(32)30-23(29)16-22(25)31/h6-8,15,19-21,23,25H,9-14,16H2,1-5H3,(H,30,32)/t19-,20-,21+,23+,25-,28-,29+/m0/s1
• InChIKey: GNQQMSFUPFRZKF-RFTITBRFSA-N
• XLogP: 5.21
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3-tert-butylphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate?

The IUPAC name of (3-tert-butylphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate (CID 22849888) is (3-tert-butylphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate.

What is the SMILES notation for (3-tert-butylphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate?

The canonical SMILES for (3-tert-butylphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate is CC(C)(C)c1cccc(OC(=O)[C@H]2CC[C@H]3[C@@H]4C(=O)C[C@H]5NC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)c1.

What is the InChIKey of (3-tert-butylphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate?

The InChIKey is GNQQMSFUPFRZKF-RFTITBRFSA-N. The full InChI is InChI=1S/C29H39NO4/c1-27(2,3)17-7-6-8-18(15-17)34-26(33)21-10-9-19-25-20(11-13-28(19,21)4)29(5)14-12-24(32)30-23(29)16-22(25)31/h6-8,15,19-21,23,25H,9-14,16H2,1-5H3,(H,30,32)/t19-,20-,21+,23+,25-,28-,29+/m0/s1.

What are the key properties of (3-tert-butylphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate?

(3-tert-butylphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate has a molecular weight of 465.63 g/mol, XLogP of 5.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3-tert-butylphenyl) (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-4,7-dioxo-2,3,3a,3b,5,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylate is sourced from PubChem (CID 22849888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).