6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione

About 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione

6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione (PubChem CID 4197239) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 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-azacyclotetradec-8-ene-5,14-dione.

Molecular Properties

Compound Name	6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
PubChem CID	4197239
Molecular Formula	C26H36N2O5
Molecular Weight	456.58 g/mol
Exact Mass	456.26
IUPAC Name	6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
SMILES	CC1(C)COC(=O)CCCCC=CCC(CC(=O)N2Cc3ccccc3CC2CO)C(=O)N1
InChI	InChI=1S/C26H36N2O5/c1-26(2)18-33-24(31)13-7-5-3-4-6-11-20(25(32)27-26)15-23(30)28-16-21-12-9-8-10-19(21)14-22(28)17-29/h4,6,8-10,12,20,22,29H,3,5,7,11,13-18H2,1-2H3,(H,27,32)
InChIKey	RQHMGVMMOSCSON-UHFFFAOYSA-N
XLogP	2.90
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.58
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

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-azacyclotetradec-8-ene-5,14-dione?

The IUPAC name of 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione (CID 4197239) is 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclotetradec-8-ene-5,14-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-azacyclotetradec-8-ene-5,14-dione?

The canonical SMILES for 6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione is CC1(C)COC(=O)CCCCC=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-azacyclotetradec-8-ene-5,14-dione?

The InChIKey is RQHMGVMMOSCSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5/c1-26(2)18-33-24(31)13-7-5-3-4-6-11-20(25(32)27-26)15-23(30)28-16-21-12-9-8-10-19(21)14-22(28)17-29/h4,6,8-10,12,20,22,29H,3,5,7,11,13-18H2,1-2H3,(H,27,32).

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-azacyclotetradec-8-ene-5,14-dione?

6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione has a molecular weight of 456.58 g/mol, XLogP of 2.90, 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-azacyclotetradec-8-ene-5,14-dione is sourced from PubChem (CID 4197239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).