(3R,6R,12R)-12-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione

C36H40N2O5 — CID 6609170

About (3R,6R,12R)-12-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione

(3R,6R,12R)-12-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione (PubChem CID 6609170) has the molecular formula C36H40N2O5 and a molecular weight of 580.73 g/mol. Its IUPAC name is (3R,6R,12R)-12-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione.

Molecular Properties

• Compound Name: (3R,6R,12R)-12-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione
• PubChem CID: 6609170
• Molecular Formula: C36H40N2O5
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.29
• IUPAC Name: (3R,6R,12R)-12-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione
• SMILES: O=C1N[C@H](c2ccccc2)COC(=O)[C@@H](Cc2ccccc2)CCC=CC[C@@H]1CC(=O)N1Cc2ccccc2C[C@H]1CO
• InChI: InChI=1S/C36H40N2O5/c39-24-32-21-28-16-10-11-19-31(28)23-38(32)34(40)22-29-17-8-3-9-18-30(20-26-12-4-1-5-13-26)36(42)43-25-33(37-35(29)41)27-14-6-2-7-15-27/h1-8,10-16,19,29-30,32-33,39H,9,17-18,20-25H2,(H,37,41)/t29-,30-,32+,33+/m1/s1
• InChIKey: POLBCAJGZFXALX-AOBJZNIWSA-N
• XLogP: 4.94
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6R,12R)-12-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

The IUPAC name of (3R,6R,12R)-12-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione (CID 6609170) is (3R,6R,12R)-12-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione.

What is the SMILES notation for (3R,6R,12R)-12-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

The canonical SMILES for (3R,6R,12R)-12-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione is O=C1N[C@H](c2ccccc2)COC(=O)[C@@H](Cc2ccccc2)CCC=CC[C@@H]1CC(=O)N1Cc2ccccc2C[C@H]1CO.

What is the InChIKey of (3R,6R,12R)-12-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

The InChIKey is POLBCAJGZFXALX-AOBJZNIWSA-N. The full InChI is InChI=1S/C36H40N2O5/c39-24-32-21-28-16-10-11-19-31(28)23-38(32)34(40)22-29-17-8-3-9-18-30(20-26-12-4-1-5-13-26)36(42)43-25-33(37-35(29)41)27-14-6-2-7-15-27/h1-8,10-16,19,29-30,32-33,39H,9,17-18,20-25H2,(H,37,41)/t29-,30-,32+,33+/m1/s1.

What are the key properties of (3R,6R,12R)-12-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

(3R,6R,12R)-12-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione has a molecular weight of 580.73 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,12R)-12-benzyl-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione is sourced from PubChem (CID 6609170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).