6,7-dimethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one

C26H32N6O5S — CID 124900378

About 6,7-dimethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one

6,7-dimethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (PubChem CID 124900378) has the molecular formula C26H32N6O5S and a molecular weight of 540.65 g/mol. Its IUPAC name is 6,7-dimethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6,7-dimethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
• PubChem CID: 124900378
• Molecular Formula: C26H32N6O5S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.22
• IUPAC Name: 6,7-dimethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
• SMILES: COCCn1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N(Cc1cccs1)C[C@H]1CCCO1
• InChI: InChI=1S/C26H32N6O5S/c1-34-10-8-32-25(28-29-30-32)24(31(15-18-6-4-9-37-18)16-19-7-5-11-38-19)20-12-17-13-22(35-2)23(36-3)14-21(17)27-26(20)33/h5,7,11-14,18,24H,4,6,8-10,15-16H2,1-3H3,(H,27,33)/t18-,24+/m1/s1
• InChIKey: WVTXCMQXXPNPIZ-KOSHJBKYSA-N
• XLogP: 3.01
• TPSA: 116.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?

The IUPAC name of 6,7-dimethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one (CID 124900378) is 6,7-dimethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one.

What is the SMILES notation for 6,7-dimethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?

The canonical SMILES for 6,7-dimethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is COCCn1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N(Cc1cccs1)C[C@H]1CCCO1.

What is the InChIKey of 6,7-dimethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?

The InChIKey is WVTXCMQXXPNPIZ-KOSHJBKYSA-N. The full InChI is InChI=1S/C26H32N6O5S/c1-34-10-8-32-25(28-29-30-32)24(31(15-18-6-4-9-37-18)16-19-7-5-11-38-19)20-12-17-13-22(35-2)23(36-3)14-21(17)27-26(20)33/h5,7,11-14,18,24H,4,6,8-10,15-16H2,1-3H3,(H,27,33)/t18-,24+/m1/s1.

What are the key properties of 6,7-dimethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one?

6,7-dimethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one has a molecular weight of 540.65 g/mol, XLogP of 3.01, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 124900378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).