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

C32H34N6O3 — CID 1437178

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

8-[[benzyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 1437178) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is 8-[[benzyl-[(1S)-1-[1-(2-phenylethyl)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-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• PubChem CID: 1437178
• Molecular Formula: C32H34N6O3
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.27
• IUPAC Name: 8-[[benzyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• SMILES: CCC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
• InChI: InChI=1S/C32H34N6O3/c1-2-9-28(31-34-35-36-38(31)15-14-23-10-5-3-6-11-23)37(21-24-12-7-4-8-13-24)22-26-18-25-19-29-30(41-17-16-40-29)20-27(25)33-32(26)39/h3-8,10-13,18-20,28H,2,9,14-17,21-22H2,1H3,(H,33,39)/t28-/m0/s1
• InChIKey: LBGAZTQFTVPEOU-NDEPHWFRSA-N
• XLogP: 5.07
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[[benzyl-[(1S)-1-[1-(2-phenylethyl)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-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 1437178) is 8-[[benzyl-[(1S)-1-[1-(2-phenylethyl)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-[(1S)-1-[1-(2-phenylethyl)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-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is CCC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1ccccc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.

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

The InChIKey is LBGAZTQFTVPEOU-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-2-9-28(31-34-35-36-38(31)15-14-23-10-5-3-6-11-23)37(21-24-12-7-4-8-13-24)22-26-18-25-19-29-30(41-17-16-40-29)20-27(25)33-32(26)39/h3-8,10-13,18-20,28H,2,9,14-17,21-22H2,1H3,(H,33,39)/t28-/m0/s1.

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

8-[[benzyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 550.66 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[benzyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 1437178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).