3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

C28H36N6O2 — CID 3204110

About 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 3204110) has the molecular formula C28H36N6O2 and a molecular weight of 488.64 g/mol. Its IUPAC name is 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3204110
• Molecular Formula: C28H36N6O2
• Molecular Weight: 488.64 g/mol
• Exact Mass: 488.29
• IUPAC Name: 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: CCCC(c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1
• InChI: InChI=1S/C28H36N6O2/c1-4-9-25(27-30-31-32-34(27)18-24-12-8-13-36-24)33(23-10-6-5-7-11-23)17-22-16-21-15-19(2)14-20(3)26(21)29-28(22)35/h8,12-16,23,25H,4-7,9-11,17-18H2,1-3H3,(H,29,35)
• InChIKey: WVQMSPHAHCDTST-UHFFFAOYSA-N
• XLogP: 5.45
• 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	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 3204110) is 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is CCCC(c1nnnn1Cc1ccco1)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCCC1.

What is the InChIKey of 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

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

What are the key properties of 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 488.64 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3204110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).