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

C26H32N6O3S — CID 6551546

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

3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 6551546) has the molecular formula C26H32N6O3S and a molecular weight of 508.65 g/mol. Its IUPAC name is 3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
• PubChem CID: 6551546
• Molecular Formula: C26H32N6O3S
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.23
• IUPAC Name: 3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3cccs3)C[C@@H]3CCCO3)cc2c1
• InChI: InChI=1S/C26H32N6O3S/c1-26(2,3)32-24(28-29-30-32)23(21-14-17-13-18(34-4)9-10-22(17)27-25(21)33)31(15-19-7-5-11-35-19)16-20-8-6-12-36-20/h6,8-10,12-14,19,23H,5,7,11,15-16H2,1-4H3,(H,27,33)/t19-,23+/m0/s1
• InChIKey: FIXPHTRTEGOTKU-WMZHIEFXSA-N
• XLogP: 4.11
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one (CID 6551546) is 3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)N(Cc3cccs3)C[C@@H]3CCCO3)cc2c1.

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

The InChIKey is FIXPHTRTEGOTKU-WMZHIEFXSA-N. The full InChI is InChI=1S/C26H32N6O3S/c1-26(2,3)32-24(28-29-30-32)23(21-14-17-13-18(34-4)9-10-22(17)27-25(21)33)31(15-19-7-5-11-35-19)16-20-8-6-12-36-20/h6,8-10,12-14,19,23H,5,7,11,15-16H2,1-4H3,(H,27,33)/t19-,23+/m0/s1.

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

3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 508.65 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-(1-tert-butyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 6551546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).