7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C29H26N6O4 — CID 3183577

About 7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3183577) has the molecular formula C29H26N6O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is 7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 3183577
• Molecular Formula: C29H26N6O4
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.20
• IUPAC Name: 7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: COc1ccc(Cn2nnnc2C(c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCc3ccccc3C2)cc1
• InChI: InChI=1S/C29H26N6O4/c1-37-22-8-6-18(7-9-22)15-35-28(31-32-33-35)27(34-11-10-19-4-2-3-5-20(19)16-34)23-12-21-13-25-26(39-17-38-25)14-24(21)30-29(23)36/h2-9,12-14,27H,10-11,15-17H2,1H3,(H,30,36)
• InChIKey: ZXNCMJQDYYTRPP-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 107.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The IUPAC name of 7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3183577) is 7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

What is the SMILES notation for 7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The canonical SMILES for 7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is COc1ccc(Cn2nnnc2C(c2cc3cc4c(cc3[nH]c2=O)OCO4)N2CCc3ccccc3C2)cc1.

What is the InChIKey of 7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The InChIKey is ZXNCMJQDYYTRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O4/c1-37-22-8-6-18(7-9-22)15-35-28(31-32-33-35)27(34-11-10-19-4-2-3-5-20(19)16-34)23-12-21-13-25-26(39-17-38-25)14-24(21)30-29(23)36/h2-9,12-14,27H,10-11,15-17H2,1H3,(H,30,36).

What are the key properties of 7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 522.57 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3183577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).