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

C25H36Cl2N2O5 — CID 69122461

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

4-[[(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride (PubChem CID 69122461) has the molecular formula C25H36Cl2N2O5 and a molecular weight of 515.48 g/mol. Its IUPAC name is 4-[[(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 4-[[(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride
• PubChem CID: 69122461
• Molecular Formula: C25H36Cl2N2O5
• Molecular Weight: 515.48 g/mol
• Exact Mass: 514.20
• IUPAC Name: 4-[[(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride
• SMILES: CO[C@@]12CCC(NCCCC(=O)O)C3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.Cl.Cl
• InChI: InChI=1S/C25H34N2O5.2ClH/c1-31-25-9-8-17(26-11-2-3-20(29)30)23-24(25)10-12-27(14-15-4-5-15)19(25)13-16-6-7-18(28)22(32-23)21(16)24;;/h6-7,15,17,19,23,26,28H,2-5,8-14H2,1H3,(H,29,30);2*1H/t17?,19-,23?,24+,25-;;/m1../s1
• InChIKey: QTWVCAUGJOMTAL-GAEIFLPGSA-N
• XLogP: 3.28
• 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	3.28
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,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride?

The IUPAC name of 4-[[(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride (CID 69122461) is 4-[[(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride.

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

The canonical SMILES for 4-[[(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride is CO[C@@]12CCC(NCCCC(=O)O)C3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.Cl.Cl.

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

The InChIKey is QTWVCAUGJOMTAL-GAEIFLPGSA-N. The full InChI is InChI=1S/C25H34N2O5.2ClH/c1-31-25-9-8-17(26-11-2-3-20(29)30)23-24(25)10-12-27(14-15-4-5-15)19(25)13-16-6-7-18(28)22(32-23)21(16)24;;/h6-7,15,17,19,23,26,28H,2-5,8-14H2,1H3,(H,29,30);2*1H/t17?,19-,23?,24+,25-;;/m1../s1.

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

4-[[(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride has a molecular weight of 515.48 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanoic acid;dihydrochloride is sourced from PubChem (CID 69122461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).