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

C24H32N2O5 — CID 4066114

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

6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (PubChem CID 4066114) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.

Molecular Properties

• Compound Name: 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
• PubChem CID: 4066114
• Molecular Formula: C24H32N2O5
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.23
• IUPAC Name: 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
• SMILES: CC1(C)COC(=O)CCC=CCC(CC(=O)N2Cc3ccccc3CC2CO)C(=O)N1
• InChI: InChI=1S/C24H32N2O5/c1-24(2)16-31-22(29)11-5-3-4-9-18(23(30)25-24)13-21(28)26-14-19-10-7-6-8-17(19)12-20(26)15-27/h3-4,6-8,10,18,20,27H,5,9,11-16H2,1-2H3,(H,25,30)
• InChIKey: UXTNJQMJQQOFBX-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	2.12
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 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?

The IUPAC name of 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (CID 4066114) is 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.

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

The canonical SMILES for 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is CC1(C)COC(=O)CCC=CCC(CC(=O)N2Cc3ccccc3CC2CO)C(=O)N1.

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

The InChIKey is UXTNJQMJQQOFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-24(2)16-31-22(29)11-5-3-4-9-18(23(30)25-24)13-21(28)26-14-19-10-7-6-8-17(19)12-20(26)15-27/h3-4,6-8,10,18,20,27H,5,9,11-16H2,1-2H3,(H,25,30).

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

6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione has a molecular weight of 428.53 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is sourced from PubChem (CID 4066114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).