N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methylsulfanylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide

C34H48ClN5O2S — CID 142156894

About N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methylsulfanylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide

N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methylsulfanylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide (PubChem CID 142156894) has the molecular formula C34H48ClN5O2S and a molecular weight of 626.31 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methylsulfanylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methylsulfanylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide
• PubChem CID: 142156894
• Molecular Formula: C34H48ClN5O2S
• Molecular Weight: 626.31 g/mol
• Exact Mass: 625.32
• IUPAC Name: N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methylsulfanylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide
• SMILES: CSNCC(C1CCCCC1)N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3C(C)(C)N2)CC1
• InChI: InChI=1S/C34H48ClN5O2S/c1-34(2)28-12-8-7-11-26(28)22-29(38-34)32(41)37-30(21-24-13-15-27(35)16-14-24)33(42)40-19-17-39(18-20-40)31(23-36-43-3)25-9-5-4-6-10-25/h7-8,11-16,25,29-31,36,38H,4-6,9-10,17-23H2,1-3H3,(H,37,41)
• InChIKey: RBNKPPJIAAIGDA-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 76.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.31
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methylsulfanylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide?

The IUPAC name of N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methylsulfanylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide (CID 142156894) is N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methylsulfanylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide.

What is the SMILES notation for N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methylsulfanylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide?

The canonical SMILES for N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methylsulfanylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide is CSNCC(C1CCCCC1)N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3C(C)(C)N2)CC1.

What is the InChIKey of N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methylsulfanylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide?

The InChIKey is RBNKPPJIAAIGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48ClN5O2S/c1-34(2)28-12-8-7-11-26(28)22-29(38-34)32(41)37-30(21-24-13-15-27(35)16-14-24)33(42)40-19-17-39(18-20-40)31(23-36-43-3)25-9-5-4-6-10-25/h7-8,11-16,25,29-31,36,38H,4-6,9-10,17-23H2,1-3H3,(H,37,41).

What are the key properties of N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methylsulfanylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide?

N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methylsulfanylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide has a molecular weight of 626.31 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenyl)-1-[4-[1-cyclohexyl-2-(methylsulfanylamino)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,1-dimethyl-3,4-dihydro-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 142156894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).