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

C27H34N6O3S — CID 6551545

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

6-methoxy-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (PubChem CID 6551545) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is 6-methoxy-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-methoxy-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
• PubChem CID: 6551545
• Molecular Formula: C27H34N6O3S
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.24
• IUPAC Name: 6-methoxy-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N(Cc1cccs1)C[C@@H]1CCCO1
• InChI: InChI=1S/C27H34N6O3S/c1-5-27(2,3)33-25(29-30-31-33)24(22-15-18-14-19(35-4)10-11-23(18)28-26(22)34)32(16-20-8-6-12-36-20)17-21-9-7-13-37-21/h7,9-11,13-15,20,24H,5-6,8,12,16-17H2,1-4H3,(H,28,34)/t20-,24+/m0/s1
• InChIKey: RGEKHMMKELFWCU-GBXCKJPGSA-N
• XLogP: 4.50
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-methoxy-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (CID 6551545) is 6-methoxy-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.

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

The canonical SMILES for 6-methoxy-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)N(Cc1cccs1)C[C@@H]1CCCO1.

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

The InChIKey is RGEKHMMKELFWCU-GBXCKJPGSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-5-27(2,3)33-25(29-30-31-33)24(22-15-18-14-19(35-4)10-11-23(18)28-26(22)34)32(16-20-8-6-12-36-20)17-21-9-7-13-37-21/h7,9-11,13-15,20,24H,5-6,8,12,16-17H2,1-4H3,(H,28,34)/t20-,24+/m0/s1.

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

6-methoxy-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one has a molecular weight of 522.68 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 6551545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).