4-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid

C33H44N2O7 — CID 71079859

About 4-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid

4-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid (PubChem CID 71079859) has the molecular formula C33H44N2O7 and a molecular weight of 580.72 g/mol. Its IUPAC name is 4-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
• PubChem CID: 71079859
• Molecular Formula: C33H44N2O7
• Molecular Weight: 580.72 g/mol
• Exact Mass: 580.31
• IUPAC Name: 4-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
• SMILES: CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=O)CCC(=O)O
• InChI: InChI=1S/C33H44N2O7/c1-6-20-19-34-11-9-21-15-28(39-2)30(41-4)17-24(21)26(34)13-23(20)14-27-25-18-31(42-5)29(40-3)16-22(25)10-12-35(27)32(36)7-8-33(37)38/h15-18,20,23,26-27H,6-14,19H2,1-5H3,(H,37,38)
• InChIKey: IUGWLGOMDZMDEM-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 97.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.72
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid (CID 71079859) is 4-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid is CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1C(=O)CCC(=O)O.

What is the InChIKey of 4-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid?

The InChIKey is IUGWLGOMDZMDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O7/c1-6-20-19-34-11-9-21-15-28(39-2)30(41-4)17-24(21)26(34)13-23(20)14-27-25-18-31(42-5)29(40-3)16-22(25)10-12-35(27)32(36)7-8-33(37)38/h15-18,20,23,26-27H,6-14,19H2,1-5H3,(H,37,38).

What are the key properties of 4-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid?

4-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid has a molecular weight of 580.72 g/mol, XLogP of 5.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 71079859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).