4-benzoyl-N-[(2R,3S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butan-2-yl]piperazine-1-carboxamide

C33H36N6O3 — CID 58723887

About 4-benzoyl-N-[(2R,3S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butan-2-yl]piperazine-1-carboxamide

4-benzoyl-N-[(2R,3S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butan-2-yl]piperazine-1-carboxamide (PubChem CID 58723887) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is 4-benzoyl-N-[(2R,3S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butan-2-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-benzoyl-N-[(2R,3S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butan-2-yl]piperazine-1-carboxamide
• PubChem CID: 58723887
• Molecular Formula: C33H36N6O3
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.28
• IUPAC Name: 4-benzoyl-N-[(2R,3S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butan-2-yl]piperazine-1-carboxamide
• SMILES: C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(C(=O)c2ccccc2)CC1)C(=O)Nc1ccc2c(c1)CNCC2
• InChI: InChI=1S/C33H36N6O3/c1-22(28-21-35-29-10-6-5-9-27(28)29)30(31(40)36-26-12-11-23-13-14-34-20-25(23)19-26)37-33(42)39-17-15-38(16-18-39)32(41)24-7-3-2-4-8-24/h2-12,19,21-22,30,34-35H,13-18,20H2,1H3,(H,36,40)(H,37,42)/t22-,30+/m0/s1
• InChIKey: VUOVICOKDJTXMU-SMSORMJASA-N
• XLogP: 4.09
• TPSA: 109.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-[(2R,3S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butan-2-yl]piperazine-1-carboxamide?

The IUPAC name of 4-benzoyl-N-[(2R,3S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butan-2-yl]piperazine-1-carboxamide (CID 58723887) is 4-benzoyl-N-[(2R,3S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butan-2-yl]piperazine-1-carboxamide.

What is the SMILES notation for 4-benzoyl-N-[(2R,3S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butan-2-yl]piperazine-1-carboxamide?

The canonical SMILES for 4-benzoyl-N-[(2R,3S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butan-2-yl]piperazine-1-carboxamide is C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCN(C(=O)c2ccccc2)CC1)C(=O)Nc1ccc2c(c1)CNCC2.

What is the InChIKey of 4-benzoyl-N-[(2R,3S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butan-2-yl]piperazine-1-carboxamide?

The InChIKey is VUOVICOKDJTXMU-SMSORMJASA-N. The full InChI is InChI=1S/C33H36N6O3/c1-22(28-21-35-29-10-6-5-9-27(28)29)30(31(40)36-26-12-11-23-13-14-34-20-25(23)19-26)37-33(42)39-17-15-38(16-18-39)32(41)24-7-3-2-4-8-24/h2-12,19,21-22,30,34-35H,13-18,20H2,1H3,(H,36,40)(H,37,42)/t22-,30+/m0/s1.

What are the key properties of 4-benzoyl-N-[(2R,3S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butan-2-yl]piperazine-1-carboxamide?

4-benzoyl-N-[(2R,3S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butan-2-yl]piperazine-1-carboxamide has a molecular weight of 564.69 g/mol, XLogP of 4.09, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzoyl-N-[(2R,3S)-3-(1H-indol-3-yl)-1-oxo-1-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 58723887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).