3-[(S)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

C29H35N7O3 — CID 1149069

About 3-[(S)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(S)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 1149069) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 3-[(S)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1149069
• Molecular Formula: C29H35N7O3
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.28
• IUPAC Name: 3-[(S)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: COc1ccccc1N1CCN([C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1
• InChI: InChI=1S/C29H35N7O3/c1-19-10-11-20(2)26-22(19)17-23(29(37)30-26)27(28-31-32-33-36(28)18-21-7-6-16-39-21)35-14-12-34(13-15-35)24-8-4-5-9-25(24)38-3/h4-5,8-11,17,21,27H,6-7,12-16,18H2,1-3H3,(H,30,37)/t21-,27-/m0/s1
• InChIKey: FJZXSESABLYWSK-IDISGSTGSA-N
• XLogP: 3.23
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 1149069) is 3-[(S)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is COc1ccccc1N1CCN([C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2C[C@@H]2CCCO2)CC1.

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

The InChIKey is FJZXSESABLYWSK-IDISGSTGSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-19-10-11-20(2)26-22(19)17-23(29(37)30-26)27(28-31-32-33-36(28)18-21-7-6-16-39-21)35-14-12-34(13-15-35)24-8-4-5-9-25(24)38-3/h4-5,8-11,17,21,27H,6-7,12-16,18H2,1-3H3,(H,30,37)/t21-,27-/m0/s1.

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

3-[(S)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 529.65 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1149069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).