3-[(S)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

C28H36N6O3 — CID 124898112

About 3-[(S)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[(S)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 124898112) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 3-[(S)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 124898112
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: 3-[(S)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N(Cc1ccco1)C[C@H]1CCCO1
• InChI: InChI=1S/C28H36N6O3/c1-6-28(4,5)34-26(30-31-32-34)25(23-15-20-14-18(2)13-19(3)24(20)29-27(23)35)33(16-21-9-7-11-36-21)17-22-10-8-12-37-22/h7,9,11,13-15,22,25H,6,8,10,12,16-17H2,1-5H3,(H,29,35)/t22-,25+/m1/s1
• InChIKey: BSSQGCGQMISPMD-RDGATRHJSA-N
• XLogP: 4.64
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 124898112) is 3-[(S)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@H](c1cc2cc(C)cc(C)c2[nH]c1=O)N(Cc1ccco1)C[C@H]1CCCO1.

What is the InChIKey of 3-[(S)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The InChIKey is BSSQGCGQMISPMD-RDGATRHJSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-6-28(4,5)34-26(30-31-32-34)25(23-15-20-14-18(2)13-19(3)24(20)29-27(23)35)33(16-21-9-7-11-36-21)17-22-10-8-12-37-22/h7,9,11,13-15,22,25H,6,8,10,12,16-17H2,1-5H3,(H,29,35)/t22-,25+/m1/s1.

What are the key properties of 3-[(S)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[(S)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 504.64 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 124898112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).