8-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C31H32N6O3 — CID 1464880

About 8-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

8-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 1464880) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 8-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

• Compound Name: 8-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• PubChem CID: 1464880
• Molecular Formula: C31H32N6O3
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.25
• IUPAC Name: 8-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• SMILES: CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
• InChI: InChI=1S/C31H32N6O3/c1-3-27(30-33-34-35-37(30)19-22-7-5-4-6-8-22)36(18-23-11-9-21(2)10-12-23)20-25-15-24-16-28-29(40-14-13-39-28)17-26(24)32-31(25)38/h4-12,15-17,27H,3,13-14,18-20H2,1-2H3,(H,32,38)/t27-/m0/s1
• InChIKey: NKEXTTSGFKDINO-MHZLTWQESA-N
• XLogP: 4.80
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

The IUPAC name of 8-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 1464880) is 8-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

What is the SMILES notation for 8-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

The canonical SMILES for 8-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is CC[C@@H](c1nnnn1Cc1ccccc1)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.

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

The InChIKey is NKEXTTSGFKDINO-MHZLTWQESA-N. The full InChI is InChI=1S/C31H32N6O3/c1-3-27(30-33-34-35-37(30)19-22-7-5-4-6-8-22)36(18-23-11-9-21(2)10-12-23)20-25-15-24-16-28-29(40-14-13-39-28)17-26(24)32-31(25)38/h4-12,15-17,27H,3,13-14,18-20H2,1-2H3,(H,32,38)/t27-/m0/s1.

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

8-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 536.64 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 1464880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).