methyl 2-[[2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C29H41N3O4S — CID 6577680

About methyl 2-[[2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 6577680) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is methyl 2-[[2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
• PubChem CID: 6577680
• Molecular Formula: C29H41N3O4S
• Molecular Weight: 527.73 g/mol
• Exact Mass: 527.28
• IUPAC Name: methyl 2-[[2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
• SMILES: CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2sc(C)c(C)c2C(=O)OC)cc1
• InChI: InChI=1S/C29H41N3O4S/c1-6-31(7-2)22-13-11-21(12-14-22)26-23-10-8-9-15-29(23,35)16-17-32(26)18-24(33)30-27-25(28(34)36-5)19(3)20(4)37-27/h11-14,23,26,35H,6-10,15-18H2,1-5H3,(H,30,33)/t23-,26+,29-/m1/s1
• InChIKey: BGJBHNMVORQADH-ZSOKXDGFSA-N
• XLogP: 5.30
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.73
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The IUPAC name of methyl 2-[[2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 6577680) is methyl 2-[[2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCN(CC)c1ccc([C@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2sc(C)c(C)c2C(=O)OC)cc1.

What is the InChIKey of methyl 2-[[2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?

The InChIKey is BGJBHNMVORQADH-ZSOKXDGFSA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-6-31(7-2)22-13-11-21(12-14-22)26-23-10-8-9-15-29(23,35)16-17-32(26)18-24(33)30-27-25(28(34)36-5)19(3)20(4)37-27/h11-14,23,26,35H,6-10,15-18H2,1-5H3,(H,30,33)/t23-,26+,29-/m1/s1.

What are the key properties of methyl 2-[[2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?

methyl 2-[[2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 527.73 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 6577680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).