3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

C28H40N6O2 — CID 124899717

About 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 124899717) has the molecular formula C28H40N6O2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 124899717
• Molecular Formula: C28H40N6O2
• Molecular Weight: 492.67 g/mol
• Exact Mass: 492.32
• IUPAC Name: 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
• SMILES: CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@H]1CCCO1
• InChI: InChI=1S/C28H40N6O2/c1-4-9-26(27-30-31-32-34(27)23-10-6-5-7-11-23)33(18-24-12-8-13-36-24)17-22-16-21-14-19(2)20(3)15-25(21)29-28(22)35/h14-16,23-24,26H,4-13,17-18H2,1-3H3,(H,29,35)/t24-,26+/m1/s1
• InChIKey: XVYMUPJACHGULJ-RSXGOPAZSA-N
• XLogP: 5.16
• TPSA: 88.93 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	492.67
LogP ≤ 5	5.16
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)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 124899717) is 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is CCC[C@@H](c1nnnn1C1CCCCC1)N(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C[C@H]1CCCO1.

What is the InChIKey of 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The InChIKey is XVYMUPJACHGULJ-RSXGOPAZSA-N. The full InChI is InChI=1S/C28H40N6O2/c1-4-9-26(27-30-31-32-34(27)23-10-6-5-7-11-23)33(18-24-12-8-13-36-24)17-22-16-21-14-19(2)20(3)15-25(21)29-28(22)35/h14-16,23-24,26H,4-13,17-18H2,1-3H3,(H,29,35)/t24-,26+/m1/s1.

What are the key properties of 3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 492.67 g/mol, XLogP of 5.16, 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)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 124899717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).