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

C37H42N2O6 — CID 6608842

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

(3S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione (PubChem CID 6608842) has the molecular formula C37H42N2O6 and a molecular weight of 610.75 g/mol. Its IUPAC name is (3S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione.

Molecular Properties

• Compound Name: (3S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione
• PubChem CID: 6608842
• Molecular Formula: C37H42N2O6
• Molecular Weight: 610.75 g/mol
• Exact Mass: 610.30
• IUPAC Name: (3S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione
• SMILES: O=C1CCCC=CC[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)CO1
• InChI: InChI=1S/C37H42N2O6/c40-24-33-21-29-12-8-9-14-31(29)23-39(33)35(41)22-30-13-6-1-2-7-15-36(42)45-26-32(38-37(30)43)20-27-16-18-34(19-17-27)44-25-28-10-4-3-5-11-28/h1,3-6,8-12,14,16-19,30,32-33,40H,2,7,13,15,20-26H2,(H,38,43)/t30-,32+,33+/m1/s1
• InChIKey: JUIOQIALZDCYEI-JXFVGPSASA-N
• XLogP: 4.92
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.75
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione (CID 6608842) is (3S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione.

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

The canonical SMILES for (3S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione is O=C1CCCC=CC[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)CO1.

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

The InChIKey is JUIOQIALZDCYEI-JXFVGPSASA-N. The full InChI is InChI=1S/C37H42N2O6/c40-24-33-21-29-12-8-9-14-31(29)23-39(33)35(41)22-30-13-6-1-2-7-15-36(42)45-26-32(38-37(30)43)20-27-16-18-34(19-17-27)44-25-28-10-4-3-5-11-28/h1,3-6,8-12,14,16-19,30,32-33,40H,2,7,13,15,20-26H2,(H,38,43)/t30-,32+,33+/m1/s1.

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

(3S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione has a molecular weight of 610.75 g/mol, XLogP of 4.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-[(4-phenylmethoxyphenyl)methyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione is sourced from PubChem (CID 6608842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).