[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 4-[5-(2-methoxyethoxy)pentanoyl]piperazine-1-carboxylate

C33H45N3O8 — CID 121338141

About [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 4-[5-(2-methoxyethoxy)pentanoyl]piperazine-1-carboxylate

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 4-[5-(2-methoxyethoxy)pentanoyl]piperazine-1-carboxylate (PubChem CID 121338141) has the molecular formula C33H45N3O8 and a molecular weight of 611.74 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 4-[5-(2-methoxyethoxy)pentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 4-[5-(2-methoxyethoxy)pentanoyl]piperazine-1-carboxylate
• PubChem CID: 121338141
• Molecular Formula: C33H45N3O8
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.32
• IUPAC Name: [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 4-[5-(2-methoxyethoxy)pentanoyl]piperazine-1-carboxylate
• SMILES: COCCOCCCCC(=O)N1CCN(C(=O)Oc2ccc3c4c2O[C@H]2C(=O)CC[C@@]5(O)[C@@H](C3)N(CC3CC3)CC[C@]425)CC1
• InChI: InChI=1S/C33H45N3O8/c1-41-18-19-42-17-3-2-4-27(38)34-13-15-35(16-14-34)31(39)43-25-8-7-23-20-26-33(40)10-9-24(37)30-32(33,28(23)29(25)44-30)11-12-36(26)21-22-5-6-22/h7-8,22,26,30,40H,2-6,9-21H2,1H3/t26-,30+,32+,33-/m1/s1
• InChIKey: AQPBFMQENWFDKK-YIAOTGBYSA-N
• XLogP: 2.30
• TPSA: 118.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 4-[5-(2-methoxyethoxy)pentanoyl]piperazine-1-carboxylate?

The IUPAC name of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 4-[5-(2-methoxyethoxy)pentanoyl]piperazine-1-carboxylate (CID 121338141) is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 4-[5-(2-methoxyethoxy)pentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 4-[5-(2-methoxyethoxy)pentanoyl]piperazine-1-carboxylate?

The canonical SMILES for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 4-[5-(2-methoxyethoxy)pentanoyl]piperazine-1-carboxylate is COCCOCCCCC(=O)N1CCN(C(=O)Oc2ccc3c4c2O[C@H]2C(=O)CC[C@@]5(O)[C@@H](C3)N(CC3CC3)CC[C@]425)CC1.

What is the InChIKey of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 4-[5-(2-methoxyethoxy)pentanoyl]piperazine-1-carboxylate?

The InChIKey is AQPBFMQENWFDKK-YIAOTGBYSA-N. The full InChI is InChI=1S/C33H45N3O8/c1-41-18-19-42-17-3-2-4-27(38)34-13-15-35(16-14-34)31(39)43-25-8-7-23-20-26-33(40)10-9-24(37)30-32(33,28(23)29(25)44-30)11-12-36(26)21-22-5-6-22/h7-8,22,26,30,40H,2-6,9-21H2,1H3/t26-,30+,32+,33-/m1/s1.

What are the key properties of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 4-[5-(2-methoxyethoxy)pentanoyl]piperazine-1-carboxylate?

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 4-[5-(2-methoxyethoxy)pentanoyl]piperazine-1-carboxylate has a molecular weight of 611.74 g/mol, XLogP of 2.30, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 4-[5-(2-methoxyethoxy)pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 121338141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).