methyl N-[1-[2-[7-[2-[4-[2-[1-(3,4-dimethyl-1,2-dihydroazete-2-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethenyl]-3-methyl-4,5-dihydro-1H-azepin-2-yl]-1-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H61N6O4+ — CID 91073829

About methyl N-[1-[2-[7-[2-[4-[2-[1-(3,4-dimethyl-1,2-dihydroazete-2-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethenyl]-3-methyl-4,5-dihydro-1H-azepin-2-yl]-1-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[7-[2-[4-[2-[1-(3,4-dimethyl-1,2-dihydroazete-2-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethenyl]-3-methyl-4,5-dihydro-1H-azepin-2-yl]-1-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91073829) has the molecular formula C47H61N6O4+ and a molecular weight of 774.04 g/mol. Its IUPAC name is methyl N-[1-[2-[7-[2-[4-[2-[1-(3,4-dimethyl-1,2-dihydroazete-2-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethenyl]-3-methyl-4,5-dihydro-1H-azepin-2-yl]-1-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[7-[2-[4-[2-[1-(3,4-dimethyl-1,2-dihydroazete-2-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethenyl]-3-methyl-4,5-dihydro-1H-azepin-2-yl]-1-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 91073829
• Molecular Formula: C47H61N6O4+
• Molecular Weight: 774.04 g/mol
• Exact Mass: 773.47
• IUPAC Name: methyl N-[1-[2-[7-[2-[4-[2-[1-(3,4-dimethyl-1,2-dihydroazete-2-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethenyl]-3-methyl-4,5-dihydro-1H-azepin-2-yl]-1-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)[N+]1(C)CCCC1C1=C(C)CCC=C(C=Cc2ccc(-c3ccc4c(c3)CCCC(C3CCCN3C(=O)C3NC(C)=C3C)=N4)cc2)N1)C(C)C
• InChI: InChI=1S/C47H60N6O4/c1-29(2)42(51-47(56)57-7)46(55)53(6)27-11-17-41(53)43-30(3)12-8-14-37(49-43)24-20-33-18-21-34(22-19-33)35-23-25-38-36(28-35)13-9-15-39(50-38)40-16-10-26-52(40)45(54)44-31(4)32(5)48-44/h14,18-25,28-29,40-42,44,48-49H,8-13,15-17,26-27H2,1-7H3/p+1
• InChIKey: BQSVHBKFQIJAKY-UHFFFAOYSA-O
• XLogP: 8.09
• TPSA: 112.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.04
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	3
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 methyl N-[1-[2-[7-[2-[4-[2-[1-(3,4-dimethyl-1,2-dihydroazete-2-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethenyl]-3-methyl-4,5-dihydro-1H-azepin-2-yl]-1-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[7-[2-[4-[2-[1-(3,4-dimethyl-1,2-dihydroazete-2-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethenyl]-3-methyl-4,5-dihydro-1H-azepin-2-yl]-1-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91073829) is methyl N-[1-[2-[7-[2-[4-[2-[1-(3,4-dimethyl-1,2-dihydroazete-2-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethenyl]-3-methyl-4,5-dihydro-1H-azepin-2-yl]-1-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[7-[2-[4-[2-[1-(3,4-dimethyl-1,2-dihydroazete-2-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethenyl]-3-methyl-4,5-dihydro-1H-azepin-2-yl]-1-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[7-[2-[4-[2-[1-(3,4-dimethyl-1,2-dihydroazete-2-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethenyl]-3-methyl-4,5-dihydro-1H-azepin-2-yl]-1-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)[N+]1(C)CCCC1C1=C(C)CCC=C(C=Cc2ccc(-c3ccc4c(c3)CCCC(C3CCCN3C(=O)C3NC(C)=C3C)=N4)cc2)N1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[7-[2-[4-[2-[1-(3,4-dimethyl-1,2-dihydroazete-2-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethenyl]-3-methyl-4,5-dihydro-1H-azepin-2-yl]-1-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BQSVHBKFQIJAKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H60N6O4/c1-29(2)42(51-47(56)57-7)46(55)53(6)27-11-17-41(53)43-30(3)12-8-14-37(49-43)24-20-33-18-21-34(22-19-33)35-23-25-38-36(28-35)13-9-15-39(50-38)40-16-10-26-52(40)45(54)44-31(4)32(5)48-44/h14,18-25,28-29,40-42,44,48-49H,8-13,15-17,26-27H2,1-7H3/p+1.

What are the key properties of methyl N-[1-[2-[7-[2-[4-[2-[1-(3,4-dimethyl-1,2-dihydroazete-2-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethenyl]-3-methyl-4,5-dihydro-1H-azepin-2-yl]-1-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[7-[2-[4-[2-[1-(3,4-dimethyl-1,2-dihydroazete-2-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethenyl]-3-methyl-4,5-dihydro-1H-azepin-2-yl]-1-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 774.04 g/mol, XLogP of 8.09, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-[7-[2-[4-[2-[1-(3,4-dimethyl-1,2-dihydroazete-2-carbonyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethenyl]-3-methyl-4,5-dihydro-1H-azepin-2-yl]-1-methylpyrrolidin-1-ium-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91073829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).