N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-phenylethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C35H44ClN5O2 — CID 91385052

About N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-phenylethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-phenylethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 91385052) has the molecular formula C35H44ClN5O2 and a molecular weight of 602.22 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-phenylethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-phenylethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 91385052
• Molecular Formula: C35H44ClN5O2
• Molecular Weight: 602.22 g/mol
• Exact Mass: 601.32
• IUPAC Name: N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-phenylethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: CCN(CC)C(C)(c1ccccc1)N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2)CC1
• InChI: InChI=1S/C35H44ClN5O2/c1-4-40(5-2)35(3,29-13-7-6-8-14-29)41-21-19-39(20-22-41)34(43)32(23-26-15-17-30(36)18-16-26)38-33(42)31-24-27-11-9-10-12-28(27)25-37-31/h6-18,31-32,37H,4-5,19-25H2,1-3H3,(H,38,42)
• InChIKey: HWWKOMZYVJIGLO-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 67.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.22
LogP ≤ 5	4.44
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-phenylethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-phenylethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 91385052) is N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-phenylethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

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

The canonical SMILES for N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-phenylethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCN(CC)C(C)(c1ccccc1)N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2)CC1.

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

The InChIKey is HWWKOMZYVJIGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44ClN5O2/c1-4-40(5-2)35(3,29-13-7-6-8-14-29)41-21-19-39(20-22-41)34(43)32(23-26-15-17-30(36)18-16-26)38-33(42)31-24-27-11-9-10-12-28(27)25-37-31/h6-18,31-32,37H,4-5,19-25H2,1-3H3,(H,38,42).

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

N-[3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-1-phenylethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 602.22 g/mol, XLogP of 4.44, 10 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-phenylethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 91385052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).