[(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-[1-(azepan-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate

C29H40N4O5 — CID 71667323

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-[1-(azepan-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate

[(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-[1-(azepan-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71667323) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 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-[1-(azepan-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate.

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-[1-(azepan-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71667323
• Molecular Formula: C29H40N4O5
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.30
• 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-[1-(azepan-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)C(NC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4C(C2)N(C)CC[C@@]341)C(=O)NN1CCCCCC1
• InChI: InChI=1S/C29H40N4O5/c1-17(2)24(27(35)31-33-13-6-4-5-7-14-33)30-28(36)37-22-11-8-18-16-20-19-9-10-21(34)26-29(19,12-15-32(20)3)23(18)25(22)38-26/h8-11,17,19-21,24,26,34H,4-7,12-16H2,1-3H3,(H,30,36)(H,31,35)/t19?,20?,21-,24?,26-,29-/m0/s1
• InChIKey: SVDGMCSGSQYFDL-HEZZILNGSA-N
• XLogP: 2.51
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[1-(azepan-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate?

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-[1-(azepan-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate (CID 71667323) 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-[1-(azepan-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate.

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-[1-(azepan-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate?

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-[1-(azepan-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4C(C2)N(C)CC[C@@]341)C(=O)NN1CCCCCC1.

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-[1-(azepan-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SVDGMCSGSQYFDL-HEZZILNGSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-17(2)24(27(35)31-33-13-6-4-5-7-14-33)30-28(36)37-22-11-8-18-16-20-19-9-10-21(34)26-29(19,12-15-32(20)3)23(18)25(22)38-26/h8-11,17,19-21,24,26,34H,4-7,12-16H2,1-3H3,(H,30,36)(H,31,35)/t19?,20?,21-,24?,26-,29-/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-[1-(azepan-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate?

[(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-[1-(azepan-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 524.66 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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-[1-(azepan-1-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71667323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).