2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide

C29H37N3O2S — CID 68669143

About 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide

2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide (PubChem CID 68669143) has the molecular formula C29H37N3O2S and a molecular weight of 491.70 g/mol. Its IUPAC name is 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
• PubChem CID: 68669143
• Molecular Formula: C29H37N3O2S
• Molecular Weight: 491.70 g/mol
• Exact Mass: 491.26
• IUPAC Name: 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide
• SMILES: Cc1nc2ccc(NC(=O)C[C@H]3CC[C@H]4[C@@H]5CC[C@H]6N(C)C(=O)C=C[C@]6(C)[C@H]5CC[C@]34C)cc2s1
• InChI: InChI=1S/C29H37N3O2S/c1-17-30-23-9-6-19(16-24(23)35-17)31-26(33)15-18-5-8-21-20-7-10-25-29(3,14-12-27(34)32(25)4)22(20)11-13-28(18,21)2/h6,9,12,14,16,18,20-22,25H,5,7-8,10-11,13,15H2,1-4H3,(H,31,33)/t18-,20+,21+,22+,25-,28-,29-/m1/s1
• InChIKey: QJBRDSSUTCNLRT-GJZSJEDGSA-N
• XLogP: 6.19
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.70
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide?

The IUPAC name of 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide (CID 68669143) is 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide.

What is the SMILES notation for 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide?

The canonical SMILES for 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide is Cc1nc2ccc(NC(=O)C[C@H]3CC[C@H]4[C@@H]5CC[C@H]6N(C)C(=O)C=C[C@]6(C)[C@H]5CC[C@]34C)cc2s1.

What is the InChIKey of 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide?

The InChIKey is QJBRDSSUTCNLRT-GJZSJEDGSA-N. The full InChI is InChI=1S/C29H37N3O2S/c1-17-30-23-9-6-19(16-24(23)35-17)31-26(33)15-18-5-8-21-20-7-10-25-29(3,14-12-27(34)32(25)4)22(20)11-13-28(18,21)2/h6,9,12,14,16,18,20-22,25H,5,7-8,10-11,13,15H2,1-4H3,(H,31,33)/t18-,20+,21+,22+,25-,28-,29-/m1/s1.

What are the key properties of 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide?

2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide has a molecular weight of 491.70 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)acetamide is sourced from PubChem (CID 68669143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).