[4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate chloride

C35H47ClN4O6 — CID 25231880

About [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate chloride

[4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate chloride (PubChem CID 25231880) has the molecular formula C35H47ClN4O6 and a molecular weight of 655.24 g/mol. Its IUPAC name is [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate chloride.

Molecular Properties

• Compound Name: [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate chloride
• PubChem CID: 25231880
• Molecular Formula: C35H47ClN4O6
• Molecular Weight: 655.24 g/mol
• Exact Mass: 654.32
• IUPAC Name: [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate chloride
• SMILES: COc1ccc2c3c1OC1C(=O)CCC4C(C2)[N+](C)(Cc2ccc(OC(=O)N(C)CCNC(=O)[C@@H](N)CC(C)C)cc2)CCC314.[Cl-]
• InChI: InChI=1S/C35H46N4O6.ClH/c1-21(2)18-26(36)33(41)37-15-16-38(3)34(42)44-24-9-6-22(7-10-24)20-39(4)17-14-35-25-11-12-28(40)32(35)45-31-29(43-5)13-8-23(30(31)35)19-27(25)39;/h6-10,13,21,25-27,32H,11-12,14-20,36H2,1-5H3;1H/t25?,26-,27?,32?,35?,39?;/m0./s1
• InChIKey: NPECNOXWKYSXDJ-XYCJBGJUSA-N
• XLogP: 0.57
• TPSA: 120.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.24
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate chloride?

The IUPAC name of [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate chloride (CID 25231880) is [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate chloride.

What is the SMILES notation for [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate chloride?

The canonical SMILES for [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate chloride is COc1ccc2c3c1OC1C(=O)CCC4C(C2)[N+](C)(Cc2ccc(OC(=O)N(C)CCNC(=O)[C@@H](N)CC(C)C)cc2)CCC314.[Cl-].

What is the InChIKey of [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate chloride?

The InChIKey is NPECNOXWKYSXDJ-XYCJBGJUSA-N. The full InChI is InChI=1S/C35H46N4O6.ClH/c1-21(2)18-26(36)33(41)37-15-16-38(3)34(42)44-24-9-6-22(7-10-24)20-39(4)17-14-35-25-11-12-28(40)32(35)45-31-29(43-5)13-8-23(30(31)35)19-27(25)39;/h6-10,13,21,25-27,32H,11-12,14-20,36H2,1-5H3;1H/t25?,26-,27?,32?,35?,39?;/m0./s1.

What are the key properties of [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate chloride?

[4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate chloride has a molecular weight of 655.24 g/mol, XLogP of 0.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl)methyl]phenyl] N-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethyl]-N-methylcarbamate chloride is sourced from PubChem (CID 25231880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).