8-[[benzyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C29H30N6O4 — CID 3203549

About 8-[[benzyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

8-[[benzyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 3203549) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 8-[[benzyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

• Compound Name: 8-[[benzyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• PubChem CID: 3203549
• Molecular Formula: C29H30N6O4
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.23
• IUPAC Name: 8-[[benzyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• SMILES: CCCC(c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
• InChI: InChI=1S/C29H30N6O4/c1-2-7-25(28-31-32-33-35(28)19-23-10-6-11-37-23)34(17-20-8-4-3-5-9-20)18-22-14-21-15-26-27(39-13-12-38-26)16-24(21)30-29(22)36/h3-6,8-11,14-16,25H,2,7,12-13,17-19H2,1H3,(H,30,36)
• InChIKey: SGGAEOQLSSCRFE-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 111.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[[benzyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

The IUPAC name of 8-[[benzyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 3203549) is 8-[[benzyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

What is the SMILES notation for 8-[[benzyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

The canonical SMILES for 8-[[benzyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is CCCC(c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.

What is the InChIKey of 8-[[benzyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

The InChIKey is SGGAEOQLSSCRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-2-7-25(28-31-32-33-35(28)19-23-10-6-11-37-23)34(17-20-8-4-3-5-9-20)18-22-14-21-15-26-27(39-13-12-38-26)16-24(21)30-29(22)36/h3-6,8-11,14-16,25H,2,7,12-13,17-19H2,1H3,(H,30,36).

What are the key properties of 8-[[benzyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

8-[[benzyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 526.60 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[benzyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 3203549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).