[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-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate

C35H48N7O6+ — CID 25232053

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-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate

[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-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 25232053) has the molecular formula C35H48N7O6+ and a molecular weight of 662.81 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-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate.

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-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate
• PubChem CID: 25232053
• Molecular Formula: C35H48N7O6+
• Molecular Weight: 662.81 g/mol
• Exact Mass: 662.37
• 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-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate
• SMILES: COc1ccc2c3c1OC1C(=O)CCC4C(C2)[N+](C)(Cc2ccc(OC(=O)N(C)CCNC(=O)[C@@H](N)CCCN=C(N)N)cc2)CCC314
• InChI: InChI=1S/C35H47N7O6/c1-41(17-16-39-32(44)25(36)5-4-15-40-33(37)38)34(45)47-23-9-6-21(7-10-23)20-42(2)18-14-35-24-11-12-27(43)31(35)48-30-28(46-3)13-8-22(29(30)35)19-26(24)42/h6-10,13,24-26,31H,4-5,11-12,14-20,36H2,1-3H3,(H4-,37,38,39,40,44)/p+1/t24?,25-,26?,31?,35?,42?/m0/s1
• InChIKey: TWBSJASCHAEWNV-FGJIOBEXSA-O
• XLogP: 1.58
• TPSA: 184.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.81
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate?

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-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate (CID 25232053) 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-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate.

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-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate?

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-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate is COc1ccc2c3c1OC1C(=O)CCC4C(C2)[N+](C)(Cc2ccc(OC(=O)N(C)CCNC(=O)[C@@H](N)CCCN=C(N)N)cc2)CCC314.

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-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate?

The InChIKey is TWBSJASCHAEWNV-FGJIOBEXSA-O. The full InChI is InChI=1S/C35H47N7O6/c1-41(17-16-39-32(44)25(36)5-4-15-40-33(37)38)34(45)47-23-9-6-21(7-10-23)20-42(2)18-14-35-24-11-12-27(43)31(35)48-30-28(46-3)13-8-22(29(30)35)19-26(24)42/h6-10,13,24-26,31H,4-5,11-12,14-20,36H2,1-3H3,(H4-,37,38,39,40,44)/p+1/t24?,25-,26?,31?,35?,42?/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-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate?

[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-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 662.81 g/mol, XLogP of 1.58, 12 rotatable bonds, 4 hydrogen bond donors, and 8 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-5-(diaminomethylideneamino)pentanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 25232053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).