5,7-dimethyl-3-[[(4-methylphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one

C29H36N6O2 — CID 51667771

About 5,7-dimethyl-3-[[(4-methylphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one

5,7-dimethyl-3-[[(4-methylphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one (PubChem CID 51667771) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 5,7-dimethyl-3-[[(4-methylphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5,7-dimethyl-3-[[(4-methylphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
• PubChem CID: 51667771
• Molecular Formula: C29H36N6O2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.29
• IUPAC Name: 5,7-dimethyl-3-[[(4-methylphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
• SMILES: CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O
• InChI: InChI=1S/C29H36N6O2/c1-5-27(28-31-32-33-35(28)18-24-7-6-12-37-24)34(16-22-10-8-19(2)9-11-22)17-23-15-25-21(4)13-20(3)14-26(25)30-29(23)36/h8-11,13-15,24,27H,5-7,12,16-18H2,1-4H3,(H,30,36)/t24-,27-/m1/s1
• InChIKey: WIFVBSAEACWIDT-SHQCIBLASA-N
• XLogP: 4.77
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-3-[[(4-methylphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one?

The IUPAC name of 5,7-dimethyl-3-[[(4-methylphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one (CID 51667771) is 5,7-dimethyl-3-[[(4-methylphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one.

What is the SMILES notation for 5,7-dimethyl-3-[[(4-methylphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one?

The canonical SMILES for 5,7-dimethyl-3-[[(4-methylphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one is CC[C@H](c1nnnn1C[C@H]1CCCO1)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O.

What is the InChIKey of 5,7-dimethyl-3-[[(4-methylphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one?

The InChIKey is WIFVBSAEACWIDT-SHQCIBLASA-N. The full InChI is InChI=1S/C29H36N6O2/c1-5-27(28-31-32-33-35(28)18-24-7-6-12-37-24)34(16-22-10-8-19(2)9-11-22)17-23-15-25-21(4)13-20(3)14-26(25)30-29(23)36/h8-11,13-15,24,27H,5-7,12,16-18H2,1-4H3,(H,30,36)/t24-,27-/m1/s1.

What are the key properties of 5,7-dimethyl-3-[[(4-methylphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one?

5,7-dimethyl-3-[[(4-methylphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one has a molecular weight of 500.65 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dimethyl-3-[[(4-methylphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 51667771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).