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

C27H27N7O4 — CID 1438217

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

7-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 1438217) has the molecular formula C27H27N7O4 and a molecular weight of 513.56 g/mol. Its IUPAC name is 7-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 1438217
• Molecular Formula: C27H27N7O4
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.21
• IUPAC Name: 7-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: CC(C)[C@H](c1nnnn1Cc1ccco1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
• InChI: InChI=1S/C27H27N7O4/c1-17(2)25(26-30-31-32-34(26)15-21-6-4-8-36-21)33(13-18-5-3-7-28-12-18)14-20-9-19-10-23-24(38-16-37-23)11-22(19)29-27(20)35/h3-12,17,25H,13-16H2,1-2H3,(H,29,35)/t25-/m1/s1
• InChIKey: PCMMQGPVOOPZQE-RUZDIDTESA-N
• XLogP: 3.68
• TPSA: 124.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 7-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 1438217) is 7-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

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

The canonical SMILES for 7-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CC(C)[C@H](c1nnnn1Cc1ccco1)N(Cc1cccnc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.

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

The InChIKey is PCMMQGPVOOPZQE-RUZDIDTESA-N. The full InChI is InChI=1S/C27H27N7O4/c1-17(2)25(26-30-31-32-34(26)15-21-6-4-8-36-21)33(13-18-5-3-7-28-12-18)14-20-9-19-10-23-24(38-16-37-23)11-22(19)29-27(20)35/h3-12,17,25H,13-16H2,1-2H3,(H,29,35)/t25-/m1/s1.

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

7-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 513.56 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 1438217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).