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

C23H30N2O5 — CID 6608180

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

(2S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (PubChem CID 6608180) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is (2S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.

Molecular Properties

• Compound Name: (2S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
• PubChem CID: 6608180
• Molecular Formula: C23H30N2O5
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.22
• IUPAC Name: (2S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
• SMILES: C[C@H]1CNC(=O)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)CC=CCCC(=O)O1
• InChI: InChI=1S/C23H30N2O5/c1-16-13-24-23(29)18(8-3-2-4-10-22(28)30-16)12-21(27)25-14-19-9-6-5-7-17(19)11-20(25)15-26/h2-3,5-7,9,16,18,20,26H,4,8,10-15H2,1H3,(H,24,29)/t16-,18+,20-/m0/s1
• InChIKey: LBGBDLMWHSJHKN-HQRMLTQVSA-N
• XLogP: 1.73
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.50
LogP ≤ 5	1.73
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 (2S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?

The IUPAC name of (2S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (CID 6608180) is (2S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.

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

The canonical SMILES for (2S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is C[C@H]1CNC(=O)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)CC=CCCC(=O)O1.

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

The InChIKey is LBGBDLMWHSJHKN-HQRMLTQVSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-16-13-24-23(29)18(8-3-2-4-10-22(28)30-16)12-21(27)25-14-19-9-6-5-7-17(19)11-20(25)15-26/h2-3,5-7,9,16,18,20,26H,4,8,10-15H2,1H3,(H,24,29)/t16-,18+,20-/m0/s1.

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

(2S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione has a molecular weight of 414.50 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-2-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is sourced from PubChem (CID 6608180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).