4-[[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methylamino]methyl]benzonitrile

C27H31N5O — CID 38030471

About 4-[[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methylamino]methyl]benzonitrile

4-[[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methylamino]methyl]benzonitrile (PubChem CID 38030471) has the molecular formula C27H31N5O and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-[[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methylamino]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methylamino]methyl]benzonitrile
• PubChem CID: 38030471
• Molecular Formula: C27H31N5O
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.25
• IUPAC Name: 4-[[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methylamino]methyl]benzonitrile
• SMILES: CC1=C[C@@H](CNCc2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1
• InChI: InChI=1S/C27H31N5O/c1-18(2)25-12-23(13-26-31-32-27(33-26)22-5-4-10-29-16-22)19(3)11-24(25)17-30-15-21-8-6-20(14-28)7-9-21/h4-11,16,18,23-25,30H,12-13,15,17H2,1-3H3/t23-,24-,25-/m0/s1
• InChIKey: QQYXGVUICJTBAN-SDHOMARFSA-N
• XLogP: 5.19
• TPSA: 87.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methylamino]methyl]benzonitrile?

The IUPAC name of 4-[[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methylamino]methyl]benzonitrile (CID 38030471) is 4-[[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methylamino]methyl]benzonitrile.

What is the SMILES notation for 4-[[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methylamino]methyl]benzonitrile?

The canonical SMILES for 4-[[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methylamino]methyl]benzonitrile is CC1=C[C@@H](CNCc2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1.

What is the InChIKey of 4-[[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methylamino]methyl]benzonitrile?

The InChIKey is QQYXGVUICJTBAN-SDHOMARFSA-N. The full InChI is InChI=1S/C27H31N5O/c1-18(2)25-12-23(13-26-31-32-27(33-26)22-5-4-10-29-16-22)19(3)11-24(25)17-30-15-21-8-6-20(14-28)7-9-21/h4-11,16,18,23-25,30H,12-13,15,17H2,1-3H3/t23-,24-,25-/m0/s1.

What are the key properties of 4-[[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methylamino]methyl]benzonitrile?

4-[[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methylamino]methyl]benzonitrile has a molecular weight of 441.58 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(1S,4S,6S)-3-methyl-6-propan-2-yl-4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]cyclohex-2-en-1-yl]methylamino]methyl]benzonitrile is sourced from PubChem (CID 38030471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).