3-[(R)-(1-cyclohexyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one

C29H36N6O2S — CID 124898372

About 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(R)-(1-cyclohexyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 124898372) has the molecular formula C29H36N6O2S and a molecular weight of 532.71 g/mol. Its IUPAC name is 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 124898372
• Molecular Formula: C29H36N6O2S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.26
• IUPAC Name: 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N(Cc3cccs3)C[C@H]3CCCO3)cc12
• InChI: InChI=1S/C29H36N6O2S/c1-19-12-13-20(2)26-24(19)16-25(29(36)30-26)27(28-31-32-33-35(28)21-8-4-3-5-9-21)34(17-22-10-6-14-37-22)18-23-11-7-15-38-23/h7,11-13,15-16,21-22,27H,3-6,8-10,14,17-18H2,1-2H3,(H,30,36)/t22-,27-/m1/s1
• InChIKey: PHWVTNPIPIMIHU-AJTFRIOCSA-N
• XLogP: 5.47
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 124898372) is 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N(Cc3cccs3)C[C@H]3CCCO3)cc12.

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

The InChIKey is PHWVTNPIPIMIHU-AJTFRIOCSA-N. The full InChI is InChI=1S/C29H36N6O2S/c1-19-12-13-20(2)26-24(19)16-25(29(36)30-26)27(28-31-32-33-35(28)21-8-4-3-5-9-21)34(17-22-10-6-14-37-22)18-23-11-7-15-38-23/h7,11-13,15-16,21-22,27H,3-6,8-10,14,17-18H2,1-2H3,(H,30,36)/t22-,27-/m1/s1.

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

3-[(R)-(1-cyclohexyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 532.71 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 124898372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).