7-[[(2-methoxyphenyl)methyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C28H32N6O5 — CID 98104044

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

7-[[(2-methoxyphenyl)methyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 98104044) has the molecular formula C28H32N6O5 and a molecular weight of 532.60 g/mol. Its IUPAC name is 7-[[(2-methoxyphenyl)methyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[[(2-methoxyphenyl)methyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 98104044
• Molecular Formula: C28H32N6O5
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.24
• IUPAC Name: 7-[[(2-methoxyphenyl)methyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccccc1OC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
• InChI: InChI=1S/C28H32N6O5/c1-3-23(27-30-31-32-34(27)16-21-8-6-10-37-21)33(14-18-7-4-5-9-24(18)36-2)15-20-11-19-12-25-26(39-17-38-25)13-22(19)29-28(20)35/h4-5,7,9,11-13,21,23H,3,6,8,10,14-17H2,1-2H3,(H,29,35)/t21-,23-/m0/s1
• InChIKey: SKRGMLIMTWMTQZ-GMAHTHKFSA-N
• XLogP: 3.58
• TPSA: 116.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.60
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 7-[[(2-methoxyphenyl)methyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 98104044) is 7-[[(2-methoxyphenyl)methyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

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

The canonical SMILES for 7-[[(2-methoxyphenyl)methyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CC[C@@H](c1nnnn1C[C@@H]1CCCO1)N(Cc1ccccc1OC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.

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

The InChIKey is SKRGMLIMTWMTQZ-GMAHTHKFSA-N. The full InChI is InChI=1S/C28H32N6O5/c1-3-23(27-30-31-32-34(27)16-21-8-6-10-37-21)33(14-18-7-4-5-9-24(18)36-2)15-20-11-19-12-25-26(39-17-38-25)13-22(19)29-28(20)35/h4-5,7,9,11-13,21,23H,3,6,8,10,14-17H2,1-2H3,(H,29,35)/t21-,23-/m0/s1.

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

7-[[(2-methoxyphenyl)methyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 532.60 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2-methoxyphenyl)methyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 98104044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).