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

C23H32N4O3 — CID 38030939

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

N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine (PubChem CID 38030939) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine.

Molecular Properties

• Compound Name: N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine
• PubChem CID: 38030939
• Molecular Formula: C23H32N4O3
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.25
• IUPAC Name: N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine
• SMILES: CC1=C[C@@H](CNC(C)C)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
• InChI: InChI=1S/C23H32N4O3/c1-14(2)21-11-18(16(5)10-19(21)13-24-15(3)4)12-22-25-26-23(30-22)17-6-8-20(9-7-17)27(28)29/h6-10,14-15,18-19,21,24H,11-13H2,1-5H3/t18-,19-,21-/m0/s1
• InChIKey: YVTJJNCBOYPJBN-ZJOUEHCJSA-N
• XLogP: 5.04
• TPSA: 94.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine (CID 38030939) is N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine.

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

The canonical SMILES for N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine is CC1=C[C@@H](CNC(C)C)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1.

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

The InChIKey is YVTJJNCBOYPJBN-ZJOUEHCJSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-14(2)21-11-18(16(5)10-19(21)13-24-15(3)4)12-22-25-26-23(30-22)17-6-8-20(9-7-17)27(28)29/h6-10,14-15,18-19,21,24H,11-13H2,1-5H3/t18-,19-,21-/m0/s1.

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

N-[[(1S,4S,6S)-3-methyl-4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine has a molecular weight of 412.53 g/mol, XLogP of 5.04, 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)-3-methyl-4-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine is sourced from PubChem (CID 38030939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).