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

C27H34N6O2S — CID 124900348

About 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one

8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (PubChem CID 124900348) has the molecular formula C27H34N6O2S and a molecular weight of 506.68 g/mol. Its IUPAC name is 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
• PubChem CID: 124900348
• Molecular Formula: C27H34N6O2S
• Molecular Weight: 506.68 g/mol
• Exact Mass: 506.25
• IUPAC Name: 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N(Cc1cccs1)C[C@H]1CCCO1
• InChI: InChI=1S/C27H34N6O2S/c1-5-27(3,4)33-25(29-30-31-33)24(22-15-19-10-6-9-18(2)23(19)28-26(22)34)32(16-20-11-7-13-35-20)17-21-12-8-14-36-21/h6,8-10,12,14-15,20,24H,5,7,11,13,16-17H2,1-4H3,(H,28,34)/t20-,24+/m1/s1
• InChIKey: NVTSFEFOMWXOEK-YKSBVNFPSA-N
• XLogP: 4.80
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.68
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?

The IUPAC name of 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (CID 124900348) is 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.

What is the SMILES notation for 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?

The canonical SMILES for 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N(Cc1cccs1)C[C@H]1CCCO1.

What is the InChIKey of 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?

The InChIKey is NVTSFEFOMWXOEK-YKSBVNFPSA-N. The full InChI is InChI=1S/C27H34N6O2S/c1-5-27(3,4)33-25(29-30-31-33)24(22-15-19-10-6-9-18(2)23(19)28-26(22)34)32(16-20-11-7-13-35-20)17-21-12-8-14-36-21/h6,8-10,12,14-15,20,24H,5,7,11,13,16-17H2,1-4H3,(H,28,34)/t20-,24+/m1/s1.

What are the key properties of 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?

8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one has a molecular weight of 506.68 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 124900348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).