3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one

C28H34N6O — CID 40593651

About 3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 40593651) has the molecular formula C28H34N6O and a molecular weight of 470.62 g/mol. Its IUPAC name is 3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 40593651
• Molecular Formula: C28H34N6O
• Molecular Weight: 470.62 g/mol
• Exact Mass: 470.28
• IUPAC Name: 3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: CCN(Cc1ccccc1)[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)c1nnnn1C1CCCCC1
• InChI: InChI=1S/C28H34N6O/c1-4-33(18-21-11-7-5-8-12-21)26(27-30-31-32-34(27)23-13-9-6-10-14-23)24-17-22-16-19(2)15-20(3)25(22)29-28(24)35/h5,7-8,11-12,15-17,23,26H,4,6,9-10,13-14,18H2,1-3H3,(H,29,35)/t26-/m0/s1
• InChIKey: DMULUOALXXKQDC-SANMLTNESA-N
• XLogP: 5.25
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 40593651) is 3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is CCN(Cc1ccccc1)[C@@H](c1cc2cc(C)cc(C)c2[nH]c1=O)c1nnnn1C1CCCCC1.

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

The InChIKey is DMULUOALXXKQDC-SANMLTNESA-N. The full InChI is InChI=1S/C28H34N6O/c1-4-33(18-21-11-7-5-8-12-21)26(27-30-31-32-34(27)23-13-9-6-10-14-23)24-17-22-16-19(2)15-20(3)25(22)29-28(24)35/h5,7-8,11-12,15-17,23,26H,4,6,9-10,13-14,18H2,1-3H3,(H,29,35)/t26-/m0/s1.

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

3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 470.62 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 40593651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).