tert-butyl (3S)-3-[[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C34H40ClN5O4 — CID 58714321

About tert-butyl (3S)-3-[[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 58714321) has the molecular formula C34H40ClN5O4 and a molecular weight of 618.18 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 58714321
• Molecular Formula: C34H40ClN5O4
• Molecular Weight: 618.18 g/mol
• Exact Mass: 617.28
• IUPAC Name: tert-butyl (3S)-3-[[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2N)CC1
• InChI: InChI=1S/C34H40ClN5O4/c1-34(2,3)44-33(43)40-22-25-9-5-4-8-24(25)21-30(40)31(41)37-28(20-23-12-14-26(35)15-13-23)32(42)39-18-16-38(17-19-39)29-11-7-6-10-27(29)36/h4-15,28,30H,16-22,36H2,1-3H3,(H,37,41)/t28-,30+/m1/s1
• InChIKey: DYEPOGOHOUFIKT-DGPALRBDSA-N
• XLogP: 4.66
• TPSA: 108.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.18
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 58714321) is tert-butyl (3S)-3-[[(2R)-1-[4-(2-aminophenyl)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 (3S)-3-[[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2N)CC1.

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

The InChIKey is DYEPOGOHOUFIKT-DGPALRBDSA-N. The full InChI is InChI=1S/C34H40ClN5O4/c1-34(2,3)44-33(43)40-22-25-9-5-4-8-24(25)21-30(40)31(41)37-28(20-23-12-14-26(35)15-13-23)32(42)39-18-16-38(17-19-39)29-11-7-6-10-27(29)36/h4-15,28,30H,16-22,36H2,1-3H3,(H,37,41)/t28-,30+/m1/s1.

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

tert-butyl (3S)-3-[[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 618.18 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[(2R)-1-[4-(2-aminophenyl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 58714321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).