6-ethyl-3-[[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one

C31H36N6O3 — CID 3187174

About 6-ethyl-3-[[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one

6-ethyl-3-[[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one (PubChem CID 3187174) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is 6-ethyl-3-[[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-ethyl-3-[[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
• PubChem CID: 3187174
• Molecular Formula: C31H36N6O3
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.28
• IUPAC Name: 6-ethyl-3-[[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)CC)N(Cc3cccc(OC)c3)Cc3ccco3)cc2c1
• InChI: InChI=1S/C31H36N6O3/c1-6-21-13-14-27-23(16-21)18-26(30(38)32-27)28(29-33-34-35-37(29)31(3,4)7-2)36(20-25-12-9-15-40-25)19-22-10-8-11-24(17-22)39-5/h8-18,28H,6-7,19-20H2,1-5H3,(H,32,38)
• InChIKey: XSORWMVQXITOGJ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?

The IUPAC name of 6-ethyl-3-[[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one (CID 3187174) is 6-ethyl-3-[[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one.

What is the SMILES notation for 6-ethyl-3-[[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?

The canonical SMILES for 6-ethyl-3-[[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)CC)N(Cc3cccc(OC)c3)Cc3ccco3)cc2c1.

What is the InChIKey of 6-ethyl-3-[[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?

The InChIKey is XSORWMVQXITOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3/c1-6-21-13-14-27-23(16-21)18-26(30(38)32-27)28(29-33-34-35-37(29)31(3,4)7-2)36(20-25-12-9-15-40-25)19-22-10-8-11-24(17-22)39-5/h8-18,28H,6-7,19-20H2,1-5H3,(H,32,38).

What are the key properties of 6-ethyl-3-[[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?

6-ethyl-3-[[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one has a molecular weight of 540.67 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-3-[[furan-2-ylmethyl-[(3-methoxyphenyl)methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 3187174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).