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

C26H32N4O2 — CID 38030919

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

N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridin-2-amine (PubChem CID 38030919) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridin-2-amine
• PubChem CID: 38030919
• Molecular Formula: C26H32N4O2
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.25
• IUPAC Name: N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridin-2-amine
• SMILES: COc1ccc(-c2nnc(C[C@@H]3CC(C(C)C)[C@H](CNc4ccccn4)C=C3C)o2)cc1
• InChI: InChI=1S/C26H32N4O2/c1-17(2)23-14-20(18(3)13-21(23)16-28-24-7-5-6-12-27-24)15-25-29-30-26(32-25)19-8-10-22(31-4)11-9-19/h5-13,17,20-21,23H,14-16H2,1-4H3,(H,27,28)/t20-,21-,23?/m0/s1
• InChIKey: GVODQICXKIBFIW-MMBKUXRPSA-N
• XLogP: 5.65
• TPSA: 73.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	5.65
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 N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridin-2-amine?

The IUPAC name of N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridin-2-amine (CID 38030919) is N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridin-2-amine.

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

The canonical SMILES for N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridin-2-amine is COc1ccc(-c2nnc(C[C@@H]3CC(C(C)C)[C@H](CNc4ccccn4)C=C3C)o2)cc1.

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

The InChIKey is GVODQICXKIBFIW-MMBKUXRPSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-17(2)23-14-20(18(3)13-21(23)16-28-24-7-5-6-12-27-24)15-25-29-30-26(32-25)19-8-10-22(31-4)11-9-19/h5-13,17,20-21,23H,14-16H2,1-4H3,(H,27,28)/t20-,21-,23?/m0/s1.

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

N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridin-2-amine has a molecular weight of 432.57 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,4S,6S)-4-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 38030919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).