(2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(1R)-2-(diethylamino)-1-phenylethyl]piperazin-1-yl]-4-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]butane-1,4-dione

C36H45ClN4O2 — CID 58786357

About (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(1R)-2-(diethylamino)-1-phenylethyl]piperazin-1-yl]-4-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]butane-1,4-dione

(2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(1R)-2-(diethylamino)-1-phenylethyl]piperazin-1-yl]-4-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]butane-1,4-dione (PubChem CID 58786357) has the molecular formula C36H45ClN4O2 and a molecular weight of 601.24 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(1R)-2-(diethylamino)-1-phenylethyl]piperazin-1-yl]-4-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(1R)-2-(diethylamino)-1-phenylethyl]piperazin-1-yl]-4-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]butane-1,4-dione
• PubChem CID: 58786357
• Molecular Formula: C36H45ClN4O2
• Molecular Weight: 601.24 g/mol
• Exact Mass: 600.32
• IUPAC Name: (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(1R)-2-(diethylamino)-1-phenylethyl]piperazin-1-yl]-4-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]butane-1,4-dione
• SMILES: CCN(CC)C[C@@H](c1ccccc1)N1CCN(C(=O)[C@H](CC(=O)[C@H]2Cc3ccccc3CN2)Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C36H45ClN4O2/c1-3-39(4-2)26-34(28-10-6-5-7-11-28)40-18-20-41(21-19-40)36(43)31(22-27-14-16-32(37)17-15-27)24-35(42)33-23-29-12-8-9-13-30(29)25-38-33/h5-17,31,33-34,38H,3-4,18-26H2,1-2H3/t31-,33+,34-/m0/s1
• InChIKey: OWZUBDGRXJDLPT-IGOOQNSHSA-N
• XLogP: 5.40
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.24
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(1R)-2-(diethylamino)-1-phenylethyl]piperazin-1-yl]-4-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]butane-1,4-dione?

The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(1R)-2-(diethylamino)-1-phenylethyl]piperazin-1-yl]-4-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]butane-1,4-dione (CID 58786357) is (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(1R)-2-(diethylamino)-1-phenylethyl]piperazin-1-yl]-4-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]butane-1,4-dione.

What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(1R)-2-(diethylamino)-1-phenylethyl]piperazin-1-yl]-4-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]butane-1,4-dione?

The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(1R)-2-(diethylamino)-1-phenylethyl]piperazin-1-yl]-4-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]butane-1,4-dione is CCN(CC)C[C@@H](c1ccccc1)N1CCN(C(=O)[C@H](CC(=O)[C@H]2Cc3ccccc3CN2)Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(1R)-2-(diethylamino)-1-phenylethyl]piperazin-1-yl]-4-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]butane-1,4-dione?

The InChIKey is OWZUBDGRXJDLPT-IGOOQNSHSA-N. The full InChI is InChI=1S/C36H45ClN4O2/c1-3-39(4-2)26-34(28-10-6-5-7-11-28)40-18-20-41(21-19-40)36(43)31(22-27-14-16-32(37)17-15-27)24-35(42)33-23-29-12-8-9-13-30(29)25-38-33/h5-17,31,33-34,38H,3-4,18-26H2,1-2H3/t31-,33+,34-/m0/s1.

What are the key properties of (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(1R)-2-(diethylamino)-1-phenylethyl]piperazin-1-yl]-4-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]butane-1,4-dione?

(2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(1R)-2-(diethylamino)-1-phenylethyl]piperazin-1-yl]-4-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]butane-1,4-dione has a molecular weight of 601.24 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-chlorophenyl)methyl]-1-[4-[(1R)-2-(diethylamino)-1-phenylethyl]piperazin-1-yl]-4-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]butane-1,4-dione is sourced from PubChem (CID 58786357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).