(7S,7aR,12bS)-10-(diethylaminomethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

C22H30N2O3 — CID 10474326

About (7S,7aR,12bS)-10-(diethylaminomethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

(7S,7aR,12bS)-10-(diethylaminomethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (PubChem CID 10474326) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (7S,7aR,12bS)-10-(diethylaminomethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.

Molecular Properties

• Compound Name: (7S,7aR,12bS)-10-(diethylaminomethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
• PubChem CID: 10474326
• Molecular Formula: C22H30N2O3
• Molecular Weight: 370.49 g/mol
• Exact Mass: 370.23
• IUPAC Name: (7S,7aR,12bS)-10-(diethylaminomethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
• SMILES: CCN(CC)Cc1cc2c3c(c1O)O[C@H]1[C@@H](O)C=CC4C(C2)N(C)CC[C@@]341
• InChI: InChI=1S/C22H30N2O3/c1-4-24(5-2)12-14-10-13-11-16-15-6-7-17(25)21-22(15,8-9-23(16)3)18(13)20(27-21)19(14)26/h6-7,10,15-17,21,25-26H,4-5,8-9,11-12H2,1-3H3/t15?,16?,17-,21-,22-/m0/s1
• InChIKey: RMCTZKCDYHCUGO-YJJLHGGGSA-N
• XLogP: 2.04
• TPSA: 56.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.49
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,7aR,12bS)-10-(diethylaminomethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?

The IUPAC name of (7S,7aR,12bS)-10-(diethylaminomethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (CID 10474326) is (7S,7aR,12bS)-10-(diethylaminomethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.

What is the SMILES notation for (7S,7aR,12bS)-10-(diethylaminomethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?

The canonical SMILES for (7S,7aR,12bS)-10-(diethylaminomethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is CCN(CC)Cc1cc2c3c(c1O)O[C@H]1[C@@H](O)C=CC4C(C2)N(C)CC[C@@]341.

What is the InChIKey of (7S,7aR,12bS)-10-(diethylaminomethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?

The InChIKey is RMCTZKCDYHCUGO-YJJLHGGGSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-4-24(5-2)12-14-10-13-11-16-15-6-7-17(25)21-22(15,8-9-23(16)3)18(13)20(27-21)19(14)26/h6-7,10,15-17,21,25-26H,4-5,8-9,11-12H2,1-3H3/t15?,16?,17-,21-,22-/m0/s1.

What are the key properties of (7S,7aR,12bS)-10-(diethylaminomethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?

(7S,7aR,12bS)-10-(diethylaminomethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol has a molecular weight of 370.49 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,7aR,12bS)-10-(diethylaminomethyl)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is sourced from PubChem (CID 10474326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).