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

C39H47ClFN5O5 — CID 69430878

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

tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[[1-(2-fluorophenyl)-2-oxopropyl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 69430878) has the molecular formula C39H47ClFN5O5 and a molecular weight of 720.29 g/mol. Its IUPAC name is tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[[1-(2-fluorophenyl)-2-oxopropyl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[[1-(2-fluorophenyl)-2-oxopropyl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 69430878
• Molecular Formula: C39H47ClFN5O5
• Molecular Weight: 720.29 g/mol
• Exact Mass: 719.32
• IUPAC Name: tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[[1-(2-fluorophenyl)-2-oxopropyl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(=O)C(NCCN1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1)c1ccccc1F
• InChI: InChI=1S/C39H47ClFN5O5/c1-26(47)35(31-11-7-8-12-32(31)41)42-17-18-44-19-21-45(22-20-44)37(49)33(23-27-13-15-30(40)16-14-27)43-36(48)34-24-28-9-5-6-10-29(28)25-46(34)38(50)51-39(2,3)4/h5-16,33-35,42H,17-25H2,1-4H3,(H,43,48)
• InChIKey: KNMPNTXUTJGKKG-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.29
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[[1-(2-fluorophenyl)-2-oxopropyl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 69430878) is tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[[1-(2-fluorophenyl)-2-oxopropyl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

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

The canonical SMILES for tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[[1-(2-fluorophenyl)-2-oxopropyl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(=O)C(NCCN1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1)c1ccccc1F.

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

The InChIKey is KNMPNTXUTJGKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47ClFN5O5/c1-26(47)35(31-11-7-8-12-32(31)41)42-17-18-44-19-21-45(22-20-44)37(49)33(23-27-13-15-30(40)16-14-27)43-36(48)34-24-28-9-5-6-10-29(28)25-46(34)38(50)51-39(2,3)4/h5-16,33-35,42H,17-25H2,1-4H3,(H,43,48).

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

tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[[1-(2-fluorophenyl)-2-oxopropyl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 720.29 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-(4-chlorophenyl)-1-[4-[2-[[1-(2-fluorophenyl)-2-oxopropyl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 69430878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).