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-(1,3-thiazol-4-ylmethyl)acetamide

C25H35N3O2S — CID 68907167

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-(1,3-thiazol-4-ylmethyl)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-(1,3-thiazol-4-ylmethyl)acetamide (PubChem CID 68907167) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 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-(1,3-thiazol-4-ylmethyl)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-(1,3-thiazol-4-ylmethyl)acetamide
• PubChem CID: 68907167
• Molecular Formula: C25H35N3O2S
• Molecular Weight: 441.64 g/mol
• Exact Mass: 441.24
• 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-(1,3-thiazol-4-ylmethyl)acetamide
• SMILES: CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)NCc5cscn5)CC[C@H]4[C@@H]3CC[C@@H]12
• InChI: InChI=1S/C25H35N3O2S/c1-24-10-8-20-18(5-7-21-25(20,2)11-9-23(30)28(21)3)19(24)6-4-16(24)12-22(29)26-13-17-14-31-15-27-17/h9,11,14-16,18-21H,4-8,10,12-13H2,1-3H3,(H,26,29)/t16-,18+,19+,20+,21-,24-,25-/m1/s1
• InChIKey: CSZCTPVAXMHBTL-VKPVLEDNSA-N
• XLogP: 4.41
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.64
LogP ≤ 5	4.41
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-(1,3-thiazol-4-ylmethyl)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-(1,3-thiazol-4-ylmethyl)acetamide (CID 68907167) 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-(1,3-thiazol-4-ylmethyl)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-(1,3-thiazol-4-ylmethyl)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-(1,3-thiazol-4-ylmethyl)acetamide is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CC(=O)NCc5cscn5)CC[C@H]4[C@@H]3CC[C@@H]12.

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-(1,3-thiazol-4-ylmethyl)acetamide?

The InChIKey is CSZCTPVAXMHBTL-VKPVLEDNSA-N. The full InChI is InChI=1S/C25H35N3O2S/c1-24-10-8-20-18(5-7-21-25(20,2)11-9-23(30)28(21)3)19(24)6-4-16(24)12-22(29)26-13-17-14-31-15-27-17/h9,11,14-16,18-21H,4-8,10,12-13H2,1-3H3,(H,26,29)/t16-,18+,19+,20+,21-,24-,25-/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-(1,3-thiazol-4-ylmethyl)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-(1,3-thiazol-4-ylmethyl)acetamide has a molecular weight of 441.64 g/mol, XLogP of 4.41, 4 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-(1,3-thiazol-4-ylmethyl)acetamide is sourced from PubChem (CID 68907167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).