3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one

C31H34N6O2 — CID 40611269

About 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 40611269) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 40611269
• Molecular Formula: C31H34N6O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N(Cc3ccccc3)Cc3ccco3)cc12
• InChI: InChI=1S/C31H34N6O2/c1-21-15-16-22(2)28-26(21)18-27(31(38)32-28)29(30-33-34-35-37(30)24-12-7-4-8-13-24)36(20-25-14-9-17-39-25)19-23-10-5-3-6-11-23/h3,5-6,9-11,14-18,24,29H,4,7-8,12-13,19-20H2,1-2H3,(H,32,38)/t29-/m1/s1
• InChIKey: DBANYLVSKUSFKU-GDLZYMKVSA-N
• XLogP: 6.02
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 40611269) is 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N(Cc3ccccc3)Cc3ccco3)cc12.

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

The InChIKey is DBANYLVSKUSFKU-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-21-15-16-22(2)28-26(21)18-27(31(38)32-28)29(30-33-34-35-37(30)24-12-7-4-8-13-24)36(20-25-14-9-17-39-25)19-23-10-5-3-6-11-23/h3,5-6,9-11,14-18,24,29H,4,7-8,12-13,19-20H2,1-2H3,(H,32,38)/t29-/m1/s1.

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

3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 522.65 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 40611269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).