N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-(4-phenylphenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;trihydrochloride

C41H51Cl4N5O2 — CID 139997509

About N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-(4-phenylphenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;trihydrochloride

N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-(4-phenylphenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;trihydrochloride (PubChem CID 139997509) has the molecular formula C41H51Cl4N5O2 and a molecular weight of 787.70 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-(4-phenylphenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;trihydrochloride.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-(4-phenylphenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;trihydrochloride
• PubChem CID: 139997509
• Molecular Formula: C41H51Cl4N5O2
• Molecular Weight: 787.70 g/mol
• Exact Mass: 785.28
• IUPAC Name: N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-(4-phenylphenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;trihydrochloride
• SMILES: CCN(CC)C(C)(c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2)CC1.Cl.Cl.Cl
• InChI: InChI=1S/C41H48ClN5O2.3ClH/c1-4-46(5-2)41(3,35-19-17-32(18-20-35)31-11-7-6-8-12-31)47-25-23-45(24-26-47)40(49)38(27-30-15-21-36(42)22-16-30)44-39(48)37-28-33-13-9-10-14-34(33)29-43-37;;;/h6-22,37-38,43H,4-5,23-29H2,1-3H3,(H,44,48);3*1H
• InChIKey: CBKKSZJOQPEANG-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.70
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-(4-phenylphenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;trihydrochloride?

The IUPAC name of N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-(4-phenylphenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;trihydrochloride (CID 139997509) is N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-(4-phenylphenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;trihydrochloride.

What is the SMILES notation for N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-(4-phenylphenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;trihydrochloride?

The canonical SMILES for N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-(4-phenylphenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;trihydrochloride is CCN(CC)C(C)(c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2)CC1.Cl.Cl.Cl.

What is the InChIKey of N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-(4-phenylphenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;trihydrochloride?

The InChIKey is CBKKSZJOQPEANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48ClN5O2.3ClH/c1-4-46(5-2)41(3,35-19-17-32(18-20-35)31-11-7-6-8-12-31)47-25-23-45(24-26-47)40(49)38(27-30-15-21-36(42)22-16-30)44-39(48)37-28-33-13-9-10-14-34(33)29-43-37;;;/h6-22,37-38,43H,4-5,23-29H2,1-3H3,(H,44,48);3*1H.

What are the key properties of N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-(4-phenylphenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;trihydrochloride?

N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-(4-phenylphenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;trihydrochloride has a molecular weight of 787.70 g/mol, XLogP of 7.37, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-(4-phenylphenyl)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;trihydrochloride is sourced from PubChem (CID 139997509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).