2-[(1R,3aS,9aR,11aR)-9a,11a-dimethyl-7-oxospiro[2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-5,1'-cyclopropane]-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide

C27H38N4O2S — CID 11612748

About 2-[(1R,3aS,9aR,11aR)-9a,11a-dimethyl-7-oxospiro[2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-5,1'-cyclopropane]-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide

2-[(1R,3aS,9aR,11aR)-9a,11a-dimethyl-7-oxospiro[2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-5,1'-cyclopropane]-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 11612748) has the molecular formula C27H38N4O2S and a molecular weight of 482.69 g/mol. Its IUPAC name is 2-[(1R,3aS,9aR,11aR)-9a,11a-dimethyl-7-oxospiro[2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-5,1'-cyclopropane]-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(1R,3aS,9aR,11aR)-9a,11a-dimethyl-7-oxospiro[2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-5,1'-cyclopropane]-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 11612748
• Molecular Formula: C27H38N4O2S
• Molecular Weight: 482.69 g/mol
• Exact Mass: 482.27
• IUPAC Name: 2-[(1R,3aS,9aR,11aR)-9a,11a-dimethyl-7-oxospiro[2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-5,1'-cyclopropane]-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: C[C@]12CCC(=O)NC1C1(CC1)CC1C2CC[C@]2(C)[C@@H](CC(=O)Nc3nnc(C4CC4)s3)CC[C@@H]12
• InChI: InChI=1S/C27H38N4O2S/c1-25-9-7-19-17(14-27(11-12-27)23-26(19,2)10-8-20(32)28-23)18(25)6-5-16(25)13-21(33)29-24-31-30-22(34-24)15-3-4-15/h15-19,23H,3-14H2,1-2H3,(H,28,32)(H,29,31,33)/t16-,17?,18+,19?,23?,25-,26-/m1/s1
• InChIKey: HTICSAXVPYEHDU-LWLJRHIDSA-N
• XLogP: 5.27
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.69
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,9aR,11aR)-9a,11a-dimethyl-7-oxospiro[2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-5,1'-cyclopropane]-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[(1R,3aS,9aR,11aR)-9a,11a-dimethyl-7-oxospiro[2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-5,1'-cyclopropane]-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide (CID 11612748) is 2-[(1R,3aS,9aR,11aR)-9a,11a-dimethyl-7-oxospiro[2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-5,1'-cyclopropane]-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(1R,3aS,9aR,11aR)-9a,11a-dimethyl-7-oxospiro[2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-5,1'-cyclopropane]-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[(1R,3aS,9aR,11aR)-9a,11a-dimethyl-7-oxospiro[2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-5,1'-cyclopropane]-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide is C[C@]12CCC(=O)NC1C1(CC1)CC1C2CC[C@]2(C)[C@@H](CC(=O)Nc3nnc(C4CC4)s3)CC[C@@H]12.

What is the InChIKey of 2-[(1R,3aS,9aR,11aR)-9a,11a-dimethyl-7-oxospiro[2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-5,1'-cyclopropane]-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is HTICSAXVPYEHDU-LWLJRHIDSA-N. The full InChI is InChI=1S/C27H38N4O2S/c1-25-9-7-19-17(14-27(11-12-27)23-26(19,2)10-8-20(32)28-23)18(25)6-5-16(25)13-21(33)29-24-31-30-22(34-24)15-3-4-15/h15-19,23H,3-14H2,1-2H3,(H,28,32)(H,29,31,33)/t16-,17?,18+,19?,23?,25-,26-/m1/s1.

What are the key properties of 2-[(1R,3aS,9aR,11aR)-9a,11a-dimethyl-7-oxospiro[2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-5,1'-cyclopropane]-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[(1R,3aS,9aR,11aR)-9a,11a-dimethyl-7-oxospiro[2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-5,1'-cyclopropane]-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 482.69 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3aS,9aR,11aR)-9a,11a-dimethyl-7-oxospiro[2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-5,1'-cyclopropane]-1-yl]-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 11612748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).