(4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide

C26H27BrN2O4 — CID 71150012

About (4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide

(4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (PubChem CID 71150012) has the molecular formula C26H27BrN2O4 and a molecular weight of 511.42 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide.

Molecular Properties

• Compound Name: (4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
• PubChem CID: 71150012
• Molecular Formula: C26H27BrN2O4
• Molecular Weight: 511.42 g/mol
• Exact Mass: 510.12
• IUPAC Name: (4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
• SMILES: CN1CC[C@]23c4c5ccc(C(=O)NCCc6ccc(Br)cc6)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C26H27BrN2O4/c1-29-13-11-25-21-16-4-7-18(24(31)28-12-9-15-2-5-17(27)6-3-15)22(21)33-23(25)19(30)8-10-26(25,32)20(29)14-16/h2-7,20,23,32H,8-14H2,1H3,(H,28,31)/t20-,23+,25+,26-/m1/s1
• InChIKey: KUBKYVLDMDIADY-RTOPKKFASA-N
• XLogP: 2.77
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.42
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?

The IUPAC name of (4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (CID 71150012) is (4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide.

What is the SMILES notation for (4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?

The canonical SMILES for (4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is CN1CC[C@]23c4c5ccc(C(=O)NCCc6ccc(Br)cc6)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.

What is the InChIKey of (4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?

The InChIKey is KUBKYVLDMDIADY-RTOPKKFASA-N. The full InChI is InChI=1S/C26H27BrN2O4/c1-29-13-11-25-21-16-4-7-18(24(31)28-12-9-15-2-5-17(27)6-3-15)22(21)33-23(25)19(30)8-10-26(25,32)20(29)14-16/h2-7,20,23,32H,8-14H2,1H3,(H,28,31)/t20-,23+,25+,26-/m1/s1.

What are the key properties of (4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?

(4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide has a molecular weight of 511.42 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aR,12bS)-N-[2-(4-bromophenyl)ethyl]-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is sourced from PubChem (CID 71150012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).