3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one

C28H36N6O2 — CID 1436089

About 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one

3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 1436089) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 1436089
• Molecular Formula: C28H36N6O2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.29
• IUPAC Name: 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1
• InChI: InChI=1S/C28H36N6O2/c1-4-20-12-13-25-21(15-20)16-22(28(35)29-25)17-33(18-24-11-8-14-36-24)26(19(2)3)27-30-31-32-34(27)23-9-6-5-7-10-23/h8,11-16,19,23,26H,4-7,9-10,17-18H2,1-3H3,(H,29,35)/t26-/m0/s1
• InChIKey: WTZVMPRVQDFWNX-SANMLTNESA-N
• XLogP: 5.57
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.64
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one (CID 1436089) is 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3C3CCCCC3)C(C)C)cc2c1.

What is the InChIKey of 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one?

The InChIKey is WTZVMPRVQDFWNX-SANMLTNESA-N. The full InChI is InChI=1S/C28H36N6O2/c1-4-20-12-13-25-21(15-20)16-22(28(35)29-25)17-33(18-24-11-8-14-36-24)26(19(2)3)27-30-31-32-34(27)23-9-6-5-7-10-23/h8,11-16,19,23,26H,4-7,9-10,17-18H2,1-3H3,(H,29,35)/t26-/m0/s1.

What are the key properties of 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one?

3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 488.64 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 1436089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).