3-[(R)-[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one

C26H32N6O — CID 40593730

About 3-[(R)-[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[(R)-[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 40593730) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[(R)-[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 40593730
• Molecular Formula: C26H32N6O
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.26
• IUPAC Name: 3-[(R)-[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
• SMILES: CCN(Cc1ccccc1)[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)c1nnnn1C(C)(C)C
• InChI: InChI=1S/C26H32N6O/c1-7-31(16-19-11-9-8-10-12-19)23(24-28-29-30-32(24)26(4,5)6)21-15-20-13-17(2)18(3)14-22(20)27-25(21)33/h8-15,23H,7,16H2,1-6H3,(H,27,33)/t23-/m1/s1
• InChIKey: YWVWXEASWFCSAU-HSZRJFAPSA-N
• XLogP: 4.50
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 40593730) is 3-[(R)-[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one is CCN(Cc1ccccc1)[C@H](c1cc2cc(C)c(C)cc2[nH]c1=O)c1nnnn1C(C)(C)C.

What is the InChIKey of 3-[(R)-[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?

The InChIKey is YWVWXEASWFCSAU-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H32N6O/c1-7-31(16-19-11-9-8-10-12-19)23(24-28-29-30-32(24)26(4,5)6)21-15-20-13-17(2)18(3)14-22(20)27-25(21)33/h8-15,23H,7,16H2,1-6H3,(H,27,33)/t23-/m1/s1.

What are the key properties of 3-[(R)-[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?

3-[(R)-[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 444.58 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[benzyl(ethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 40593730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).