5,8-dimethyl-3-[[[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one

C30H38N6O2 — CID 124899518

About 5,8-dimethyl-3-[[[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one

5,8-dimethyl-3-[[[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one (PubChem CID 124899518) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 5,8-dimethyl-3-[[[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5,8-dimethyl-3-[[[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
• PubChem CID: 124899518
• Molecular Formula: C30H38N6O2
• Molecular Weight: 514.67 g/mol
• Exact Mass: 514.31
• IUPAC Name: 5,8-dimethyl-3-[[[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
• SMILES: Cc1ccc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc12
• InChI: InChI=1S/C30H38N6O2/c1-20(2)28(29-32-33-34-36(29)19-25-11-8-16-38-25)35(15-14-23-9-6-5-7-10-23)18-24-17-26-21(3)12-13-22(4)27(26)31-30(24)37/h5-7,9-10,12-13,17,20,25,28H,8,11,14-16,18-19H2,1-4H3,(H,31,37)/t25-,28+/m1/s1
• InChIKey: JASQBBMBXQULKV-NAKRPHOHSA-N
• XLogP: 4.75
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.67
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-3-[[[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one?

The IUPAC name of 5,8-dimethyl-3-[[[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one (CID 124899518) is 5,8-dimethyl-3-[[[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one.

What is the SMILES notation for 5,8-dimethyl-3-[[[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one?

The canonical SMILES for 5,8-dimethyl-3-[[[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc12.

What is the InChIKey of 5,8-dimethyl-3-[[[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one?

The InChIKey is JASQBBMBXQULKV-NAKRPHOHSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-20(2)28(29-32-33-34-36(29)19-25-11-8-16-38-25)35(15-14-23-9-6-5-7-10-23)18-24-17-26-21(3)12-13-22(4)27(26)31-30(24)37/h5-7,9-10,12-13,17,20,25,28H,8,11,14-16,18-19H2,1-4H3,(H,31,37)/t25-,28+/m1/s1.

What are the key properties of 5,8-dimethyl-3-[[[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one?

5,8-dimethyl-3-[[[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one has a molecular weight of 514.67 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8-dimethyl-3-[[[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 124899518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).