4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride

C25H36Cl2N2O5 — CID 69122966

About 4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride

4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride (PubChem CID 69122966) has the molecular formula C25H36Cl2N2O5 and a molecular weight of 515.48 g/mol. Its IUPAC name is 4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride
• PubChem CID: 69122966
• Molecular Formula: C25H36Cl2N2O5
• Molecular Weight: 515.48 g/mol
• Exact Mass: 514.20
• IUPAC Name: 4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride
• SMILES: COc1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@@H](NCCCC(=O)O)[C@H](O2)[C@]34CCN1CC1CC1.Cl.Cl
• InChI: InChI=1S/C25H34N2O5.2ClH/c1-31-20-12-19(28)23-22-15(20)11-18-16-6-7-17(26-9-2-3-21(29)30)24(32-23)25(16,22)8-10-27(18)13-14-4-5-14;;/h12,14,16-18,24,26,28H,2-11,13H2,1H3,(H,29,30);2*1H/t16-,17+,18+,24-,25-;;/m0../s1
• InChIKey: VLFXTYPQPAKDBE-PTYKRTPJSA-N
• XLogP: 3.52
• TPSA: 91.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.48
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride?

The IUPAC name of 4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride (CID 69122966) is 4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride.

What is the SMILES notation for 4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride?

The canonical SMILES for 4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride is COc1cc(O)c2c3c1C[C@@H]1[C@@H]4CC[C@@H](NCCCC(=O)O)[C@H](O2)[C@]34CCN1CC1CC1.Cl.Cl.

What is the InChIKey of 4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride?

The InChIKey is VLFXTYPQPAKDBE-PTYKRTPJSA-N. The full InChI is InChI=1S/C25H34N2O5.2ClH/c1-31-20-12-19(28)23-22-15(20)11-18-16-6-7-17(26-9-2-3-21(29)30)24(32-23)25(16,22)8-10-27(18)13-14-4-5-14;;/h12,14,16-18,24,26,28H,2-11,13H2,1H3,(H,29,30);2*1H/t16-,17+,18+,24-,25-;;/m0../s1.

What are the key properties of 4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride?

4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride has a molecular weight of 515.48 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride is sourced from PubChem (CID 69122966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).