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

C31H38N2O6 — CID 6608833

About (3S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-ene-5,13-dione (PubChem CID 6608833) has the molecular formula C31H38N2O6 and a molecular weight of 534.65 g/mol. Its IUPAC name is (3S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-ene-5,13-dione
• PubChem CID: 6608833
• Molecular Formula: C31H38N2O6
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.27
• IUPAC Name: (3S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-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](COCc2ccccc2)CO1
• InChI: InChI=1S/C31H38N2O6/c34-19-28-16-24-12-8-9-14-26(24)18-33(28)29(35)17-25-13-6-1-2-7-15-30(36)39-22-27(32-31(25)37)21-38-20-23-10-4-3-5-11-23/h1,3-6,8-12,14,25,27-28,34H,2,7,13,15-22H2,(H,32,37)/t25-,27+,28+/m1/s1
• InChIKey: CBNJXSGWAQFICP-PKXQUSJVSA-N
• XLogP: 3.31
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	3.31
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-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-ene-5,13-dione (CID 6608833) is (3S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-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](COCc2ccccc2)CO1.

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

The InChIKey is CBNJXSGWAQFICP-PKXQUSJVSA-N. The full InChI is InChI=1S/C31H38N2O6/c34-19-28-16-24-12-8-9-14-26(24)18-33(28)29(35)17-25-13-6-1-2-7-15-30(36)39-22-27(32-31(25)37)21-38-20-23-10-4-3-5-11-23/h1,3-6,8-12,14,25,27-28,34H,2,7,13,15-22H2,(H,32,37)/t25-,27+,28+/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-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-ene-5,13-dione has a molecular weight of 534.65 g/mol, XLogP of 3.31, 7 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-(phenylmethoxymethyl)-1-oxa-4-azacyclotridec-8-ene-5,13-dione is sourced from PubChem (CID 6608833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).