tert-butyl 3-[[1-[4-[2-acetamido-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C38H45ClFN5O5 — CID 69434090

About tert-butyl 3-[[1-[4-[2-acetamido-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 3-[[1-[4-[2-acetamido-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 69434090) has the molecular formula C38H45ClFN5O5 and a molecular weight of 706.26 g/mol. Its IUPAC name is tert-butyl 3-[[1-[4-[2-acetamido-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-[4-[2-acetamido-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 69434090
• Molecular Formula: C38H45ClFN5O5
• Molecular Weight: 706.26 g/mol
• Exact Mass: 705.31
• IUPAC Name: tert-butyl 3-[[1-[4-[2-acetamido-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(=O)NCC(c1ccccc1F)N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C38H45ClFN5O5/c1-25(46)41-23-34(30-11-7-8-12-31(30)40)43-17-19-44(20-18-43)36(48)32(21-26-13-15-29(39)16-14-26)42-35(47)33-22-27-9-5-6-10-28(27)24-45(33)37(49)50-38(2,3)4/h5-16,32-34H,17-24H2,1-4H3,(H,41,46)(H,42,47)
• InChIKey: PEFHSSLOLTYVME-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.26
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-[4-[2-acetamido-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 3-[[1-[4-[2-acetamido-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 69434090) is tert-butyl 3-[[1-[4-[2-acetamido-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[[1-[4-[2-acetamido-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 3-[[1-[4-[2-acetamido-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(=O)NCC(c1ccccc1F)N1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 3-[[1-[4-[2-acetamido-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is PEFHSSLOLTYVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45ClFN5O5/c1-25(46)41-23-34(30-11-7-8-12-31(30)40)43-17-19-44(20-18-43)36(48)32(21-26-13-15-29(39)16-14-26)42-35(47)33-22-27-9-5-6-10-28(27)24-45(33)37(49)50-38(2,3)4/h5-16,32-34H,17-24H2,1-4H3,(H,41,46)(H,42,47).

What are the key properties of tert-butyl 3-[[1-[4-[2-acetamido-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 3-[[1-[4-[2-acetamido-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 706.26 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-[4-[2-acetamido-1-(2-fluorophenyl)ethyl]piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 69434090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).