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

C28H36N6O3 — CID 40588968

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

3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 40588968) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 40588968
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: 3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)ccc(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(23-15-22-18(2)11-12-19(3)24(22)29-27(23)35)33(16-20-9-7-13-36-20)17-21-10-8-14-37-21/h7,9,11-13,15,21,25H,6,8,10,14,16-17H2,1-5H3,(H,29,35)/t21-,25-/m0/s1
• InChIKey: RJFGZXHXDXTHQJ-OFVILXPXSA-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-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 40588968) is 3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N(Cc1ccco1)C[C@@H]1CCCO1.

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

The InChIKey is RJFGZXHXDXTHQJ-OFVILXPXSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-6-28(4,5)34-26(30-31-32-34)25(23-15-22-18(2)11-12-19(3)24(22)29-27(23)35)33(16-20-9-7-13-36-20)17-21-10-8-14-37-21/h7,9,11-13,15,21,25H,6,8,10,14,16-17H2,1-5H3,(H,29,35)/t21-,25-/m0/s1.

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

3-[(S)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-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-[[(2S)-oxolan-2-yl]methyl]amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 40588968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).