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

C28H27ClN6O4 — CID 1438116

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

7-[[(2-chlorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 1438116) has the molecular formula C28H27ClN6O4 and a molecular weight of 547.02 g/mol. Its IUPAC name is 7-[[(2-chlorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[[(2-chlorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 1438116
• Molecular Formula: C28H27ClN6O4
• Molecular Weight: 547.02 g/mol
• Exact Mass: 546.18
• IUPAC Name: 7-[[(2-chlorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: CC(C)[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1Cl)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
• InChI: InChI=1S/C28H27ClN6O4/c1-17(2)26(27-31-32-33-35(27)15-21-7-5-9-37-21)34(13-18-6-3-4-8-22(18)29)14-20-10-19-11-24-25(39-16-38-24)12-23(19)30-28(20)36/h3-12,17,26H,13-16H2,1-2H3,(H,30,36)/t26-/m0/s1
• InChIKey: NCXWTKQKZJUUII-SANMLTNESA-N
• XLogP: 4.94
• TPSA: 111.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.02
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[[(2-chlorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 1438116) is 7-[[(2-chlorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

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

The canonical SMILES for 7-[[(2-chlorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CC(C)[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1Cl)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.

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

The InChIKey is NCXWTKQKZJUUII-SANMLTNESA-N. The full InChI is InChI=1S/C28H27ClN6O4/c1-17(2)26(27-31-32-33-35(27)15-21-7-5-9-37-21)34(13-18-6-3-4-8-22(18)29)14-20-10-19-11-24-25(39-16-38-24)12-23(19)30-28(20)36/h3-12,17,26H,13-16H2,1-2H3,(H,30,36)/t26-/m0/s1.

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

7-[[(2-chlorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 547.02 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2-chlorophenyl)methyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 1438116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).