1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)-methylamino]-6-(dimethylamino)hexanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate

C46H64N6O4S — CID 157307306

About 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)-methylamino]-6-(dimethylamino)hexanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate

1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)-methylamino]-6-(dimethylamino)hexanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate (PubChem CID 157307306) has the molecular formula C46H64N6O4S and a molecular weight of 797.12 g/mol. Its IUPAC name is 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)-methylamino]-6-(dimethylamino)hexanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)-methylamino]-6-(dimethylamino)hexanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
• PubChem CID: 157307306
• Molecular Formula: C46H64N6O4S
• Molecular Weight: 797.12 g/mol
• Exact Mass: 796.47
• IUPAC Name: 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)-methylamino]-6-(dimethylamino)hexanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate
• SMILES: CN(C)CCCC[C@H](C(=O)N1CCN(C(=O)Oc2cccc3c2CCNC3)C[C@H]1C(=O)CCc1cccs1)N(C)C1CCC2(CC1)CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C46H64N6O4S/c1-48(2)26-8-7-15-40(49(3)37-19-22-46(23-20-37)24-27-50(34-46)32-35-11-5-4-6-12-35)44(54)52-29-28-51(33-41(52)42(53)18-17-38-14-10-30-57-38)45(55)56-43-16-9-13-36-31-47-25-21-39(36)43/h4-6,9-14,16,30,37,40-41,47H,7-8,15,17-29,31-34H2,1-3H3/t37?,40-,41+,46?/m1/s1
• InChIKey: LHAJJJRQSCNKIL-YCTQODCLSA-N
• XLogP: 6.47
• TPSA: 88.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.12
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)-methylamino]-6-(dimethylamino)hexanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate?

The IUPAC name of 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)-methylamino]-6-(dimethylamino)hexanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate (CID 157307306) is 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)-methylamino]-6-(dimethylamino)hexanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate.

What is the SMILES notation for 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)-methylamino]-6-(dimethylamino)hexanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate?

The canonical SMILES for 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)-methylamino]-6-(dimethylamino)hexanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate is CN(C)CCCC[C@H](C(=O)N1CCN(C(=O)Oc2cccc3c2CCNC3)C[C@H]1C(=O)CCc1cccs1)N(C)C1CCC2(CC1)CCN(Cc1ccccc1)C2.

What is the InChIKey of 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)-methylamino]-6-(dimethylamino)hexanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate?

The InChIKey is LHAJJJRQSCNKIL-YCTQODCLSA-N. The full InChI is InChI=1S/C46H64N6O4S/c1-48(2)26-8-7-15-40(49(3)37-19-22-46(23-20-37)24-27-50(34-46)32-35-11-5-4-6-12-35)44(54)52-29-28-51(33-41(52)42(53)18-17-38-14-10-30-57-38)45(55)56-43-16-9-13-36-31-47-25-21-39(36)43/h4-6,9-14,16,30,37,40-41,47H,7-8,15,17-29,31-34H2,1-3H3/t37?,40-,41+,46?/m1/s1.

What are the key properties of 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)-methylamino]-6-(dimethylamino)hexanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate?

1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)-methylamino]-6-(dimethylamino)hexanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate has a molecular weight of 797.12 g/mol, XLogP of 6.47, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetrahydroisoquinolin-5-yl (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)-methylamino]-6-(dimethylamino)hexanoyl]-3-(3-thiophen-2-ylpropanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 157307306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).