3-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

C32H36N6O2 — CID 98103982

About 3-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 98103982) has the molecular formula C32H36N6O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 3-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 98103982
• Molecular Formula: C32H36N6O2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.29
• IUPAC Name: 3-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O
• InChI: InChI=1S/C32H36N6O2/c1-5-29(31-34-35-36-38(31)16-15-24-9-7-6-8-10-24)37(20-25-11-13-28(40-4)14-12-25)21-27-19-26-18-22(2)17-23(3)30(26)33-32(27)39/h6-14,17-19,29H,5,15-16,20-21H2,1-4H3,(H,33,39)/t29-/m0/s1
• InChIKey: GMADJEVYGXEIOP-LJAQVGFWSA-N
• XLogP: 5.54
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 98103982) is 3-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is CC[C@@H](c1nnnn1CCc1ccccc1)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O.

What is the InChIKey of 3-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The InChIKey is GMADJEVYGXEIOP-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36N6O2/c1-5-29(31-34-35-36-38(31)16-15-24-9-7-6-8-10-24)37(20-25-11-13-28(40-4)14-12-25)21-27-19-26-18-22(2)17-23(3)30(26)33-32(27)39/h6-14,17-19,29H,5,15-16,20-21H2,1-4H3,(H,33,39)/t29-/m0/s1.

What are the key properties of 3-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 536.68 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 98103982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).