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

C27H25ClN6O5 — CID 3150506

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

7-[[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3150506) has the molecular formula C27H25ClN6O5 and a molecular weight of 548.99 g/mol. Its IUPAC name is 7-[[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 3150506
• Molecular Formula: C27H25ClN6O5
• Molecular Weight: 548.99 g/mol
• Exact Mass: 548.16
• IUPAC Name: 7-[[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: COCCn1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1ccco1)Cc1ccccc1Cl
• InChI: InChI=1S/C27H25ClN6O5/c1-36-10-8-34-26(30-31-32-34)25(20-11-18-12-23-24(39-16-38-23)13-22(18)29-27(20)35)33(15-19-6-4-9-37-19)14-17-5-2-3-7-21(17)28/h2-7,9,11-13,25H,8,10,14-16H2,1H3,(H,29,35)
• InChIKey: LBYIIVHEDUNDRZ-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 120.53 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	548.99
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 7-[[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3150506) is 7-[[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

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

The canonical SMILES for 7-[[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is COCCn1nnnc1C(c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1ccco1)Cc1ccccc1Cl.

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

The InChIKey is LBYIIVHEDUNDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O5/c1-36-10-8-34-26(30-31-32-34)25(20-11-18-12-23-24(39-16-38-23)13-22(18)29-27(20)35)33(15-19-6-4-9-37-19)14-17-5-2-3-7-21(17)28/h2-7,9,11-13,25H,8,10,14-16H2,1H3,(H,29,35).

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

7-[[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 548.99 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3150506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).