(2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol

C24H37N2O3+ — CID 11916661

About (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol

(2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol (PubChem CID 11916661) has the molecular formula C24H37N2O3+ and a molecular weight of 401.57 g/mol. Its IUPAC name is (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
• PubChem CID: 11916661
• Molecular Formula: C24H37N2O3+
• Molecular Weight: 401.57 g/mol
• Exact Mass: 401.28
• IUPAC Name: (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
• SMILES: COc1cccc(N2CC[NH+](C[C@@H](O)COCC3=CC[C@@H]4C[C@H]3C4(C)C)CC2)c1
• InChI: InChI=1S/C24H36N2O3/c1-24(2)19-8-7-18(23(24)13-19)16-29-17-21(27)15-25-9-11-26(12-10-25)20-5-4-6-22(14-20)28-3/h4-7,14,19,21,23,27H,8-13,15-17H2,1-3H3/p+1/t19-,21-,23-/m1/s1
• InChIKey: USOHZXUXXDAEQE-KJXAQDMKSA-O
• XLogP: 1.77
• TPSA: 46.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.57
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?

The IUPAC name of (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol (CID 11916661) is (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol.

What is the SMILES notation for (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?

The canonical SMILES for (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol is COc1cccc(N2CC[NH+](C[C@@H](O)COCC3=CC[C@@H]4C[C@H]3C4(C)C)CC2)c1.

What is the InChIKey of (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?

The InChIKey is USOHZXUXXDAEQE-KJXAQDMKSA-O. The full InChI is InChI=1S/C24H36N2O3/c1-24(2)19-8-7-18(23(24)13-19)16-29-17-21(27)15-25-9-11-26(12-10-25)20-5-4-6-22(14-20)28-3/h4-7,14,19,21,23,27H,8-13,15-17H2,1-3H3/p+1/t19-,21-,23-/m1/s1.

What are the key properties of (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?

(2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol has a molecular weight of 401.57 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 11916661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).