3-[(S)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one

C25H34N6O — CID 1375347

About 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one

3-[(S)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 1375347) has the molecular formula C25H34N6O and a molecular weight of 434.59 g/mol. Its IUPAC name is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 1375347
• Molecular Formula: C25H34N6O
• Molecular Weight: 434.59 g/mol
• Exact Mass: 434.28
• IUPAC Name: 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCCC[C@@H]3C)cc2c1
• InChI: InChI=1S/C25H34N6O/c1-3-18-12-13-22-19(15-18)16-21(25(32)26-22)23(30-14-8-7-9-17(30)2)24-27-28-29-31(24)20-10-5-4-6-11-20/h12-13,15-17,20,23H,3-11,14H2,1-2H3,(H,26,32)/t17-,23-/m0/s1
• InChIKey: PJQPCTCWZSQUFP-SBUREZEXSA-N
• XLogP: 4.55
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.59
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one (CID 1375347) is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N3CCCC[C@@H]3C)cc2c1.

What is the InChIKey of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The InChIKey is PJQPCTCWZSQUFP-SBUREZEXSA-N. The full InChI is InChI=1S/C25H34N6O/c1-3-18-12-13-22-19(15-18)16-21(25(32)26-22)23(30-14-8-7-9-17(30)2)24-27-28-29-31(24)20-10-5-4-6-11-20/h12-13,15-17,20,23H,3-11,14H2,1-2H3,(H,26,32)/t17-,23-/m0/s1.

What are the key properties of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

3-[(S)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 434.59 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methylpiperidin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 1375347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).