3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

C27H33N7O3 — CID 3182871

About 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 3182871) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3182871
• Molecular Formula: C27H33N7O3
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.26
• IUPAC Name: 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1C(c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1
• InChI: InChI=1S/C27H33N7O3/c1-6-27(4,5)34-24(29-30-31-34)23(20-16-19-15-17(2)14-18(3)22(19)28-25(20)35)32-9-11-33(12-10-32)26(36)21-8-7-13-37-21/h7-8,13-16,23H,6,9-12H2,1-5H3,(H,28,35)
• InChIKey: VNBFFRJJKGUCHB-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 113.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 3182871) is 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1C(c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(C(=O)c2ccco2)CC1.

What is the InChIKey of 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The InChIKey is VNBFFRJJKGUCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-6-27(4,5)34-24(29-30-31-34)23(20-16-19-15-17(2)14-18(3)22(19)28-25(20)35)32-9-11-33(12-10-32)26(36)21-8-7-13-37-21/h7-8,13-16,23H,6,9-12H2,1-5H3,(H,28,35).

What are the key properties of 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 503.61 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3182871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).