3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

C30H37N7O3 — CID 1149423

About 3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1149423) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is 3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1149423
• Molecular Formula: C30H37N7O3
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.30
• IUPAC Name: 3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• SMILES: COc1cccc(CN2CCN([C@@H](c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1
• InChI: InChI=1S/C30H37N7O3/c1-20-14-21(2)25-17-26(30(38)31-27(25)15-20)28(29-32-33-34-37(29)19-24-8-5-13-40-24)36-11-9-35(10-12-36)18-22-6-4-7-23(16-22)39-3/h4,6-7,14-17,24,28H,5,8-13,18-19H2,1-3H3,(H,31,38)/t24-,28-/m0/s1
• InChIKey: GJVBGNDACSPKTA-CUBQBAPOSA-N
• XLogP: 3.23
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
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-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1149423) is 3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is COc1cccc(CN2CCN([C@@H](c3cc4c(C)cc(C)cc4[nH]c3=O)c3nnnn3C[C@@H]3CCCO3)CC2)c1.

What is the InChIKey of 3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The InChIKey is GJVBGNDACSPKTA-CUBQBAPOSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-20-14-21(2)25-17-26(30(38)31-27(25)15-20)28(29-32-33-34-37(29)19-24-8-5-13-40-24)36-11-9-35(10-12-36)18-22-6-4-7-23(16-22)39-3/h4,6-7,14-17,24,28H,5,8-13,18-19H2,1-3H3,(H,31,38)/t24-,28-/m0/s1.

What are the key properties of 3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 543.67 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1149423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).