[(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-(morpholin-4-ylamino)-2-oxoethyl]carbamate;dihydrochloride

C24H32Cl2N4O6 — CID 71667026

About [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-(morpholin-4-ylamino)-2-oxoethyl]carbamate;dihydrochloride

[(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-(morpholin-4-ylamino)-2-oxoethyl]carbamate;dihydrochloride (PubChem CID 71667026) has the molecular formula C24H32Cl2N4O6 and a molecular weight of 543.45 g/mol. Its IUPAC name is [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-(morpholin-4-ylamino)-2-oxoethyl]carbamate;dihydrochloride.

Molecular Properties

• Compound Name: [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-(morpholin-4-ylamino)-2-oxoethyl]carbamate;dihydrochloride
• PubChem CID: 71667026
• Molecular Formula: C24H32Cl2N4O6
• Molecular Weight: 543.45 g/mol
• Exact Mass: 542.17
• IUPAC Name: [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-(morpholin-4-ylamino)-2-oxoethyl]carbamate;dihydrochloride
• SMILES: CN1CC[C@]23c4c5ccc(OC(=O)NCC(=O)NN6CCOCC6)c4O[C@H]2[C@@H](O)C=CC3C1C5.Cl.Cl
• InChI: InChI=1S/C24H30N4O6.2ClH/c1-27-7-6-24-15-3-4-17(29)22(24)34-21-18(5-2-14(20(21)24)12-16(15)27)33-23(31)25-13-19(30)26-28-8-10-32-11-9-28;;/h2-5,15-17,22,29H,6-13H2,1H3,(H,25,31)(H,26,30);2*1H/t15?,16?,17-,22-,24-;;/m0../s1
• InChIKey: AVNYQAMERMAFAH-XXYPDFDNSA-N
• XLogP: 0.79
• TPSA: 112.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.45
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-(morpholin-4-ylamino)-2-oxoethyl]carbamate;dihydrochloride?

The IUPAC name of [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-(morpholin-4-ylamino)-2-oxoethyl]carbamate;dihydrochloride (CID 71667026) is [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-(morpholin-4-ylamino)-2-oxoethyl]carbamate;dihydrochloride.

What is the SMILES notation for [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-(morpholin-4-ylamino)-2-oxoethyl]carbamate;dihydrochloride?

The canonical SMILES for [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-(morpholin-4-ylamino)-2-oxoethyl]carbamate;dihydrochloride is CN1CC[C@]23c4c5ccc(OC(=O)NCC(=O)NN6CCOCC6)c4O[C@H]2[C@@H](O)C=CC3C1C5.Cl.Cl.

What is the InChIKey of [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-(morpholin-4-ylamino)-2-oxoethyl]carbamate;dihydrochloride?

The InChIKey is AVNYQAMERMAFAH-XXYPDFDNSA-N. The full InChI is InChI=1S/C24H30N4O6.2ClH/c1-27-7-6-24-15-3-4-17(29)22(24)34-21-18(5-2-14(20(21)24)12-16(15)27)33-23(31)25-13-19(30)26-28-8-10-32-11-9-28;;/h2-5,15-17,22,29H,6-13H2,1H3,(H,25,31)(H,26,30);2*1H/t15?,16?,17-,22-,24-;;/m0../s1.

What are the key properties of [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-(morpholin-4-ylamino)-2-oxoethyl]carbamate;dihydrochloride?

[(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-(morpholin-4-ylamino)-2-oxoethyl]carbamate;dihydrochloride has a molecular weight of 543.45 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-[2-(morpholin-4-ylamino)-2-oxoethyl]carbamate;dihydrochloride is sourced from PubChem (CID 71667026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).