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

C30H34N6O2 — CID 40588989

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

3-[(S)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 40588989) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-[(S)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 40588989
• Molecular Formula: C30H34N6O2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.27
• IUPAC Name: 3-[(S)-[benzyl(furan-2-ylmethyl)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(Cc1ccccc1)Cc1ccco1
• InChI: InChI=1S/C30H34N6O2/c1-6-30(4,5)36-28(32-33-34-36)27(25-17-23-16-20(2)15-21(3)26(23)31-29(25)37)35(19-24-13-10-14-38-24)18-22-11-8-7-9-12-22/h7-17,27H,6,18-19H2,1-5H3,(H,31,37)/t27-/m0/s1
• InChIKey: UJLFTVCUJWCYSW-MHZLTWQESA-N
• XLogP: 5.66
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 40588989) is 3-[(S)-[benzyl(furan-2-ylmethyl)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)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[benzyl(furan-2-ylmethyl)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(Cc1ccccc1)Cc1ccco1.

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

The InChIKey is UJLFTVCUJWCYSW-MHZLTWQESA-N. The full InChI is InChI=1S/C30H34N6O2/c1-6-30(4,5)36-28(32-33-34-36)27(25-17-23-16-20(2)15-21(3)26(23)31-29(25)37)35(19-24-13-10-14-38-24)18-22-11-8-7-9-12-22/h7-17,27H,6,18-19H2,1-5H3,(H,31,37)/t27-/m0/s1.

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

3-[(S)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 510.64 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 40588989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).