methyl N-[3-methyl-1-[1-methyl-2-[3-methyl-7-[2-[4-[2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethyl]-2,3,4,5-tetrahydro-1H-azepin-2-yl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate

C45H64N5O4+ — CID 91167209

About methyl N-[3-methyl-1-[1-methyl-2-[3-methyl-7-[2-[4-[2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethyl]-2,3,4,5-tetrahydro-1H-azepin-2-yl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[3-methyl-1-[1-methyl-2-[3-methyl-7-[2-[4-[2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethyl]-2,3,4,5-tetrahydro-1H-azepin-2-yl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 91167209) has the molecular formula C45H64N5O4+ and a molecular weight of 739.04 g/mol. Its IUPAC name is methyl N-[3-methyl-1-[1-methyl-2-[3-methyl-7-[2-[4-[2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethyl]-2,3,4,5-tetrahydro-1H-azepin-2-yl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-methyl-1-[1-methyl-2-[3-methyl-7-[2-[4-[2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethyl]-2,3,4,5-tetrahydro-1H-azepin-2-yl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 91167209
• Molecular Formula: C45H64N5O4+
• Molecular Weight: 739.04 g/mol
• Exact Mass: 738.50
• IUPAC Name: methyl N-[3-methyl-1-[1-methyl-2-[3-methyl-7-[2-[4-[2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethyl]-2,3,4,5-tetrahydro-1H-azepin-2-yl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)[N+]1(C)CCCC1C1NC(CCc2ccc(-c3ccc4c(c3)CCCC(C3CCCN3C(=O)C(C)C)=N4)cc2)=CCCC1C)C(C)C
• InChI: InChI=1S/C45H63N5O4/c1-29(2)41(48-45(53)54-7)44(52)50(6)27-11-17-40(50)42-31(5)12-8-14-36(46-42)24-20-32-18-21-33(22-19-32)34-23-25-37-35(28-34)13-9-15-38(47-37)39-16-10-26-49(39)43(51)30(3)4/h14,18-19,21-23,25,28-31,39-42,46H,8-13,15-17,20,24,26-27H2,1-7H3/p+1
• InChIKey: DTOHFZLMQBLOJU-UHFFFAOYSA-O
• XLogP: 8.13
• TPSA: 100.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.04
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-[1-methyl-2-[3-methyl-7-[2-[4-[2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethyl]-2,3,4,5-tetrahydro-1H-azepin-2-yl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[3-methyl-1-[1-methyl-2-[3-methyl-7-[2-[4-[2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethyl]-2,3,4,5-tetrahydro-1H-azepin-2-yl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate (CID 91167209) is methyl N-[3-methyl-1-[1-methyl-2-[3-methyl-7-[2-[4-[2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethyl]-2,3,4,5-tetrahydro-1H-azepin-2-yl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[3-methyl-1-[1-methyl-2-[3-methyl-7-[2-[4-[2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethyl]-2,3,4,5-tetrahydro-1H-azepin-2-yl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[3-methyl-1-[1-methyl-2-[3-methyl-7-[2-[4-[2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethyl]-2,3,4,5-tetrahydro-1H-azepin-2-yl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)[N+]1(C)CCCC1C1NC(CCc2ccc(-c3ccc4c(c3)CCCC(C3CCCN3C(=O)C(C)C)=N4)cc2)=CCCC1C)C(C)C.

What is the InChIKey of methyl N-[3-methyl-1-[1-methyl-2-[3-methyl-7-[2-[4-[2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethyl]-2,3,4,5-tetrahydro-1H-azepin-2-yl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is DTOHFZLMQBLOJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H63N5O4/c1-29(2)41(48-45(53)54-7)44(52)50(6)27-11-17-40(50)42-31(5)12-8-14-36(46-42)24-20-32-18-21-33(22-19-32)34-23-25-37-35(28-34)13-9-15-38(47-37)39-16-10-26-49(39)43(51)30(3)4/h14,18-19,21-23,25,28-31,39-42,46H,8-13,15-17,20,24,26-27H2,1-7H3/p+1.

What are the key properties of methyl N-[3-methyl-1-[1-methyl-2-[3-methyl-7-[2-[4-[2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethyl]-2,3,4,5-tetrahydro-1H-azepin-2-yl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[3-methyl-1-[1-methyl-2-[3-methyl-7-[2-[4-[2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethyl]-2,3,4,5-tetrahydro-1H-azepin-2-yl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 739.04 g/mol, XLogP of 8.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-methyl-1-[1-methyl-2-[3-methyl-7-[2-[4-[2-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]ethyl]-2,3,4,5-tetrahydro-1H-azepin-2-yl]pyrrolidin-1-ium-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91167209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).