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

C29H36N6O2 — CID 51667789

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

5,8-dimethyl-3-[[[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one (PubChem CID 51667789) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 5,8-dimethyl-3-[[[(1S)-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)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
• PubChem CID: 51667789
• Molecular Formula: C29H36N6O2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.29
• IUPAC Name: 5,8-dimethyl-3-[[[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
• SMILES: CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O
• InChI: InChI=1S/C29H36N6O2/c1-4-26(28-31-32-33-35(28)19-24-11-8-16-37-24)34(15-14-22-9-6-5-7-10-22)18-23-17-25-20(2)12-13-21(3)27(25)30-29(23)36/h5-7,9-10,12-13,17,24,26H,4,8,11,14-16,18-19H2,1-3H3,(H,30,36)/t24-,26+/m1/s1
• InChIKey: PUNDEXWHTCQALH-RSXGOPAZSA-N
• XLogP: 4.51
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-3-[[[(1S)-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)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one (CID 51667789) is 5,8-dimethyl-3-[[[(1S)-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)-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)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one is CC[C@@H](c1nnnn1C[C@H]1CCCO1)N(CCc1ccccc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O.

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

The InChIKey is PUNDEXWHTCQALH-RSXGOPAZSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-4-26(28-31-32-33-35(28)19-24-11-8-16-37-24)34(15-14-22-9-6-5-7-10-22)18-23-17-25-20(2)12-13-21(3)27(25)30-29(23)36/h5-7,9-10,12-13,17,24,26H,4,8,11,14-16,18-19H2,1-3H3,(H,30,36)/t24-,26+/m1/s1.

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

5,8-dimethyl-3-[[[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one has a molecular weight of 500.65 g/mol, XLogP of 4.51, 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)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 51667789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).