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

C32H30N6O2 — CID 3187444

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

3-[[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 3187444) has the molecular formula C32H30N6O2 and a molecular weight of 530.63 g/mol. Its IUPAC name is 3-[[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3187444
• Molecular Formula: C32H30N6O2
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.24
• IUPAC Name: 3-[[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N(Cc3ccccc3)Cc3ccco3)cc2c1
• InChI: InChI=1S/C32H30N6O2/c1-22-16-23(2)29-26(17-22)18-28(32(39)33-29)30(31-34-35-36-38(31)20-25-12-7-4-8-13-25)37(21-27-14-9-15-40-27)19-24-10-5-3-6-11-24/h3-18,30H,19-21H2,1-2H3,(H,33,39)
• InChIKey: SKINWMDLWLNFRT-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 3187444) is 3-[[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N(Cc3ccccc3)Cc3ccco3)cc2c1.

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

The InChIKey is SKINWMDLWLNFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O2/c1-22-16-23(2)29-26(17-22)18-28(32(39)33-29)30(31-34-35-36-38(31)20-25-12-7-4-8-13-25)37(21-27-14-9-15-40-27)19-24-10-5-3-6-11-24/h3-18,30H,19-21H2,1-2H3,(H,33,39).

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

3-[[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 530.63 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[benzyl(furan-2-ylmethyl)amino]-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3187444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).