3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one

C28H34N6O2S — CID 28606592

About 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one

3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 28606592) has the molecular formula C28H34N6O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 28606592
• Molecular Formula: C28H34N6O2S
• Molecular Weight: 518.69 g/mol
• Exact Mass: 518.25
• IUPAC Name: 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N(Cc3cccs3)C[C@@H]3CCCO3)cc2c1
• InChI: InChI=1S/C28H34N6O2S/c1-2-19-11-12-25-20(15-19)16-24(28(35)29-25)26(27-30-31-32-34(27)21-7-3-4-8-21)33(17-22-9-5-13-36-22)18-23-10-6-14-37-23/h6,10-12,14-16,21-22,26H,2-5,7-9,13,17-18H2,1H3,(H,29,35)/t22-,26+/m0/s1
• InChIKey: DXVDWDKJILTHOB-BKMJKUGQSA-N
• XLogP: 5.02
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.69
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one (CID 28606592) is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N(Cc3cccs3)C[C@@H]3CCCO3)cc2c1.

What is the InChIKey of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one?

The InChIKey is DXVDWDKJILTHOB-BKMJKUGQSA-N. The full InChI is InChI=1S/C28H34N6O2S/c1-2-19-11-12-25-20(15-19)16-24(28(35)29-25)26(27-30-31-32-34(27)21-7-3-4-8-21)33(17-22-9-5-13-36-22)18-23-10-6-14-37-23/h6,10-12,14-16,21-22,26H,2-5,7-9,13,17-18H2,1H3,(H,29,35)/t22-,26+/m0/s1.

What are the key properties of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one?

3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 518.69 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 28606592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).