3-[[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

C27H28N6O3S — CID 3187285

About 3-[[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

3-[[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3187285) has the molecular formula C27H28N6O3S and a molecular weight of 516.63 g/mol. Its IUPAC name is 3-[[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
• PubChem CID: 3187285
• Molecular Formula: C27H28N6O3S
• Molecular Weight: 516.63 g/mol
• Exact Mass: 516.19
• IUPAC Name: 3-[[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2cc(C(c3nnnn3CC3CCCO3)N(Cc3ccco3)Cc3cccs3)c(=O)[nH]c2c1
• InChI: InChI=1S/C27H28N6O3S/c1-18-8-9-19-14-23(27(34)28-24(19)13-18)25(26-29-30-31-33(26)16-21-6-3-11-36-21)32(15-20-5-2-10-35-20)17-22-7-4-12-37-22/h2,4-5,7-10,12-14,21,25H,3,6,11,15-17H2,1H3,(H,28,34)
• InChIKey: UZHXRUGYWZRHOA-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.63
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (CID 3187285) is 3-[[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc(C(c3nnnn3CC3CCCO3)N(Cc3ccco3)Cc3cccs3)c(=O)[nH]c2c1.

What is the InChIKey of 3-[[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?

The InChIKey is UZHXRUGYWZRHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3S/c1-18-8-9-19-14-23(27(34)28-24(19)13-18)25(26-29-30-31-33(26)16-21-6-3-11-36-21)32(15-20-5-2-10-35-20)17-22-7-4-12-37-22/h2,4-5,7-10,12-14,21,25H,3,6,11,15-17H2,1H3,(H,28,34).

What are the key properties of 3-[[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?

3-[[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 516.63 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3187285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).