1-[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine

C27H34N4O — CID 38030698

About 1-[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine

1-[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine (PubChem CID 38030698) has the molecular formula C27H34N4O and a molecular weight of 430.60 g/mol. Its IUPAC name is 1-[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine.

Molecular Properties

• Compound Name: 1-[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine
• PubChem CID: 38030698
• Molecular Formula: C27H34N4O
• Molecular Weight: 430.60 g/mol
• Exact Mass: 430.27
• IUPAC Name: 1-[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine
• SMILES: CC1=C[C@@H](CNCc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1
• InChI: InChI=1S/C27H34N4O/c1-18(2)25-13-23(14-26-30-31-27(32-26)22-9-7-19(3)8-10-22)20(4)12-24(25)17-29-16-21-6-5-11-28-15-21/h5-12,15,18,23-25,29H,13-14,16-17H2,1-4H3/t23-,24-,25-/m0/s1
• InChIKey: CSYNQXPNWLPWSM-SDHOMARFSA-N
• XLogP: 5.63
• TPSA: 63.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.60
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine?

The IUPAC name of 1-[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine (CID 38030698) is 1-[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine.

What is the SMILES notation for 1-[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine?

The canonical SMILES for 1-[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine is CC1=C[C@@H](CNCc2cccnc2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc(C)cc2)o1.

What is the InChIKey of 1-[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine?

The InChIKey is CSYNQXPNWLPWSM-SDHOMARFSA-N. The full InChI is InChI=1S/C27H34N4O/c1-18(2)25-13-23(14-26-30-31-27(32-26)22-9-7-19(3)8-10-22)20(4)12-24(25)17-29-16-21-6-5-11-28-15-21/h5-12,15,18,23-25,29H,13-14,16-17H2,1-4H3/t23-,24-,25-/m0/s1.

What are the key properties of 1-[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine?

1-[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine has a molecular weight of 430.60 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4S,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]-N-(pyridin-3-ylmethyl)methanamine is sourced from PubChem (CID 38030698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).