(1S,2R,5S)-5-ethyl-1-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-2-methyl-4-phenylcyclohex-3-en-1-ol

C30H41N3O2 — CID 25143539

About (1S,2R,5S)-5-ethyl-1-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-2-methyl-4-phenylcyclohex-3-en-1-ol

(1S,2R,5S)-5-ethyl-1-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-2-methyl-4-phenylcyclohex-3-en-1-ol (PubChem CID 25143539) has the molecular formula C30H41N3O2 and a molecular weight of 475.68 g/mol. Its IUPAC name is (1S,2R,5S)-5-ethyl-1-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-2-methyl-4-phenylcyclohex-3-en-1-ol.

Molecular Properties

• Compound Name: (1S,2R,5S)-5-ethyl-1-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-2-methyl-4-phenylcyclohex-3-en-1-ol
• PubChem CID: 25143539
• Molecular Formula: C30H41N3O2
• Molecular Weight: 475.68 g/mol
• Exact Mass: 475.32
• IUPAC Name: (1S,2R,5S)-5-ethyl-1-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-2-methyl-4-phenylcyclohex-3-en-1-ol
• SMILES: CC[C@H]1C[C@](O)(CCN(C)CCCc2nc3c(C)ccc(OC)c3[nH]2)[C@H](C)C=C1c1ccccc1
• InChI: InChI=1S/C30H41N3O2/c1-6-23-20-30(34,22(3)19-25(23)24-11-8-7-9-12-24)16-18-33(4)17-10-13-27-31-28-21(2)14-15-26(35-5)29(28)32-27/h7-9,11-12,14-15,19,22-23,34H,6,10,13,16-18,20H2,1-5H3,(H,31,32)/t22-,23+,30-/m1/s1
• InChIKey: NLNZDVZMZZREAT-DUELTEGESA-N
• XLogP: 6.02
• TPSA: 61.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.68
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-5-ethyl-1-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-2-methyl-4-phenylcyclohex-3-en-1-ol?

The IUPAC name of (1S,2R,5S)-5-ethyl-1-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-2-methyl-4-phenylcyclohex-3-en-1-ol (CID 25143539) is (1S,2R,5S)-5-ethyl-1-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-2-methyl-4-phenylcyclohex-3-en-1-ol.

What is the SMILES notation for (1S,2R,5S)-5-ethyl-1-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-2-methyl-4-phenylcyclohex-3-en-1-ol?

The canonical SMILES for (1S,2R,5S)-5-ethyl-1-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-2-methyl-4-phenylcyclohex-3-en-1-ol is CC[C@H]1C[C@](O)(CCN(C)CCCc2nc3c(C)ccc(OC)c3[nH]2)[C@H](C)C=C1c1ccccc1.

What is the InChIKey of (1S,2R,5S)-5-ethyl-1-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-2-methyl-4-phenylcyclohex-3-en-1-ol?

The InChIKey is NLNZDVZMZZREAT-DUELTEGESA-N. The full InChI is InChI=1S/C30H41N3O2/c1-6-23-20-30(34,22(3)19-25(23)24-11-8-7-9-12-24)16-18-33(4)17-10-13-27-31-28-21(2)14-15-26(35-5)29(28)32-27/h7-9,11-12,14-15,19,22-23,34H,6,10,13,16-18,20H2,1-5H3,(H,31,32)/t22-,23+,30-/m1/s1.

What are the key properties of (1S,2R,5S)-5-ethyl-1-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-2-methyl-4-phenylcyclohex-3-en-1-ol?

(1S,2R,5S)-5-ethyl-1-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-2-methyl-4-phenylcyclohex-3-en-1-ol has a molecular weight of 475.68 g/mol, XLogP of 6.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S)-5-ethyl-1-[2-[3-(7-methoxy-4-methyl-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-2-methyl-4-phenylcyclohex-3-en-1-ol is sourced from PubChem (CID 25143539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).