7-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C28H28N6O4 — CID 3200871

About 7-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3200871) has the molecular formula C28H28N6O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is 7-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 3200871
• Molecular Formula: C28H28N6O4
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.22
• IUPAC Name: 7-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: CCC(c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
• InChI: InChI=1S/C28H28N6O4/c1-3-24(27-30-31-32-34(27)16-22-5-4-10-36-22)33(14-19-8-6-18(2)7-9-19)15-21-11-20-12-25-26(38-17-37-25)13-23(20)29-28(21)35/h4-13,24H,3,14-17H2,1-2H3,(H,29,35)
• InChIKey: VVBMYBCZRXWRPJ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 111.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The IUPAC name of 7-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3200871) is 7-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

What is the SMILES notation for 7-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The canonical SMILES for 7-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CCC(c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.

What is the InChIKey of 7-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The InChIKey is VVBMYBCZRXWRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O4/c1-3-24(27-30-31-32-34(27)16-22-5-4-10-36-22)33(14-19-8-6-18(2)7-9-19)15-21-11-20-12-25-26(38-17-37-25)13-23(20)29-28(21)35/h4-13,24H,3,14-17H2,1-2H3,(H,29,35).

What are the key properties of 7-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

7-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 512.57 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methylphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3200871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).