(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) N-[5-[(2-aminoacetyl)amino]-8-(diaminomethylideneamino)-4-oxooctyl]-N-methylcarbamate

C30H43N7O6 — CID 159933483

About (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) N-[5-[(2-aminoacetyl)amino]-8-(diaminomethylideneamino)-4-oxooctyl]-N-methylcarbamate

(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) N-[5-[(2-aminoacetyl)amino]-8-(diaminomethylideneamino)-4-oxooctyl]-N-methylcarbamate (PubChem CID 159933483) has the molecular formula C30H43N7O6 and a molecular weight of 597.72 g/mol. Its IUPAC name is (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) N-[5-[(2-aminoacetyl)amino]-8-(diaminomethylideneamino)-4-oxooctyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) N-[5-[(2-aminoacetyl)amino]-8-(diaminomethylideneamino)-4-oxooctyl]-N-methylcarbamate
• PubChem CID: 159933483
• Molecular Formula: C30H43N7O6
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.33
• IUPAC Name: (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) N-[5-[(2-aminoacetyl)amino]-8-(diaminomethylideneamino)-4-oxooctyl]-N-methylcarbamate
• SMILES: CN(CCCC(=O)C(CCCN=C(N)N)NC(=O)CN)C(=O)Oc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341
• InChI: InChI=1S/C30H43N7O6/c1-36-14-11-30-18-8-9-22(39)27(30)43-26-23(10-7-17(25(26)30)15-20(18)36)42-29(41)37(2)13-4-6-21(38)19(35-24(40)16-31)5-3-12-34-28(32)33/h7-10,18-20,22,27,39H,3-6,11-16,31H2,1-2H3,(H,35,40)(H4,32,33,34)
• InChIKey: NZYBLNNPYNEEMW-UHFFFAOYSA-N
• XLogP: -0.23
• TPSA: 198.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) N-[5-[(2-aminoacetyl)amino]-8-(diaminomethylideneamino)-4-oxooctyl]-N-methylcarbamate?

The IUPAC name of (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) N-[5-[(2-aminoacetyl)amino]-8-(diaminomethylideneamino)-4-oxooctyl]-N-methylcarbamate (CID 159933483) is (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) N-[5-[(2-aminoacetyl)amino]-8-(diaminomethylideneamino)-4-oxooctyl]-N-methylcarbamate.

What is the SMILES notation for (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) N-[5-[(2-aminoacetyl)amino]-8-(diaminomethylideneamino)-4-oxooctyl]-N-methylcarbamate?

The canonical SMILES for (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) N-[5-[(2-aminoacetyl)amino]-8-(diaminomethylideneamino)-4-oxooctyl]-N-methylcarbamate is CN(CCCC(=O)C(CCCN=C(N)N)NC(=O)CN)C(=O)Oc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341.

What is the InChIKey of (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) N-[5-[(2-aminoacetyl)amino]-8-(diaminomethylideneamino)-4-oxooctyl]-N-methylcarbamate?

The InChIKey is NZYBLNNPYNEEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7O6/c1-36-14-11-30-18-8-9-22(39)27(30)43-26-23(10-7-17(25(26)30)15-20(18)36)42-29(41)37(2)13-4-6-21(38)19(35-24(40)16-31)5-3-12-34-28(32)33/h7-10,18-20,22,27,39H,3-6,11-16,31H2,1-2H3,(H,35,40)(H4,32,33,34).

What are the key properties of (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) N-[5-[(2-aminoacetyl)amino]-8-(diaminomethylideneamino)-4-oxooctyl]-N-methylcarbamate?

(7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) N-[5-[(2-aminoacetyl)amino]-8-(diaminomethylideneamino)-4-oxooctyl]-N-methylcarbamate has a molecular weight of 597.72 g/mol, XLogP of -0.23, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) N-[5-[(2-aminoacetyl)amino]-8-(diaminomethylideneamino)-4-oxooctyl]-N-methylcarbamate is sourced from PubChem (CID 159933483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).