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]cyclopropanamine

C24H33N3O2 — CID 38030771

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]cyclopropanamine

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]cyclopropanamine (PubChem CID 38030771) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 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]cyclopropanamine.

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]cyclopropanamine
• PubChem CID: 38030771
• Molecular Formula: C24H33N3O2
• Molecular Weight: 395.55 g/mol
• Exact Mass: 395.26
• 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]cyclopropanamine
• SMILES: COc1ccc(-c2nnc(C[C@@H]3CC(C(C)C)[C@H](CNC4CC4)C=C3C)o2)cc1
• InChI: InChI=1S/C24H33N3O2/c1-15(2)22-12-18(16(3)11-19(22)14-25-20-7-8-20)13-23-26-27-24(29-23)17-5-9-21(28-4)10-6-17/h5-6,9-11,15,18-20,22,25H,7-8,12-14H2,1-4H3/t18-,19-,22?/m0/s1
• InChIKey: IFEADNZHKXDALI-NVPCEHRXSA-N
• XLogP: 4.89
• TPSA: 60.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.55
LogP ≤ 5	4.89
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 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]cyclopropanamine?

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]cyclopropanamine (CID 38030771) 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]cyclopropanamine.

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]cyclopropanamine?

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]cyclopropanamine is COc1ccc(-c2nnc(C[C@@H]3CC(C(C)C)[C@H](CNC4CC4)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]cyclopropanamine?

The InChIKey is IFEADNZHKXDALI-NVPCEHRXSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-15(2)22-12-18(16(3)11-19(22)14-25-20-7-8-20)13-23-26-27-24(29-23)17-5-9-21(28-4)10-6-17/h5-6,9-11,15,18-20,22,25H,7-8,12-14H2,1-4H3/t18-,19-,22?/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]cyclopropanamine?

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]cyclopropanamine has a molecular weight of 395.55 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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]cyclopropanamine is sourced from PubChem (CID 38030771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).