3-heptan-4-yl-1-methyl-N-[3-methyl-2-(methylaminomethyl)-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxamide

C30H49N4O3+ — CID 123513192

About 3-heptan-4-yl-1-methyl-N-[3-methyl-2-(methylaminomethyl)-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxamide

3-heptan-4-yl-1-methyl-N-[3-methyl-2-(methylaminomethyl)-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxamide (PubChem CID 123513192) has the molecular formula C30H49N4O3+ and a molecular weight of 513.75 g/mol. Its IUPAC name is 3-heptan-4-yl-1-methyl-N-[3-methyl-2-(methylaminomethyl)-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxamide.

Molecular Properties

• Compound Name: 3-heptan-4-yl-1-methyl-N-[3-methyl-2-(methylaminomethyl)-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxamide
• PubChem CID: 123513192
• Molecular Formula: C30H49N4O3+
• Molecular Weight: 513.75 g/mol
• Exact Mass: 513.38
• IUPAC Name: 3-heptan-4-yl-1-methyl-N-[3-methyl-2-(methylaminomethyl)-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxamide
• SMILES: CCCC(CCC)C1C[N+](C)=CCC1C(=O)Nc1cccc2c1OC(CNC)C(C)CN(C(C)C)C2=O
• InChI: InChI=1S/C30H48N4O3/c1-8-11-22(12-9-2)25-19-33(7)16-15-23(25)29(35)32-26-14-10-13-24-28(26)37-27(17-31-6)21(5)18-34(20(3)4)30(24)36/h10,13-14,16,20-23,25,27,31H,8-9,11-12,15,17-19H2,1-7H3/p+1
• InChIKey: IPIGDDFURUDXDU-UHFFFAOYSA-O
• XLogP: 4.66
• TPSA: 73.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.75
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-heptan-4-yl-1-methyl-N-[3-methyl-2-(methylaminomethyl)-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxamide?

The IUPAC name of 3-heptan-4-yl-1-methyl-N-[3-methyl-2-(methylaminomethyl)-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxamide (CID 123513192) is 3-heptan-4-yl-1-methyl-N-[3-methyl-2-(methylaminomethyl)-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxamide.

What is the SMILES notation for 3-heptan-4-yl-1-methyl-N-[3-methyl-2-(methylaminomethyl)-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxamide?

The canonical SMILES for 3-heptan-4-yl-1-methyl-N-[3-methyl-2-(methylaminomethyl)-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxamide is CCCC(CCC)C1C[N+](C)=CCC1C(=O)Nc1cccc2c1OC(CNC)C(C)CN(C(C)C)C2=O.

What is the InChIKey of 3-heptan-4-yl-1-methyl-N-[3-methyl-2-(methylaminomethyl)-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxamide?

The InChIKey is IPIGDDFURUDXDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H48N4O3/c1-8-11-22(12-9-2)25-19-33(7)16-15-23(25)29(35)32-26-14-10-13-24-28(26)37-27(17-31-6)21(5)18-34(20(3)4)30(24)36/h10,13-14,16,20-23,25,27,31H,8-9,11-12,15,17-19H2,1-7H3/p+1.

What are the key properties of 3-heptan-4-yl-1-methyl-N-[3-methyl-2-(methylaminomethyl)-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxamide?

3-heptan-4-yl-1-methyl-N-[3-methyl-2-(methylaminomethyl)-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxamide has a molecular weight of 513.75 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-heptan-4-yl-1-methyl-N-[3-methyl-2-(methylaminomethyl)-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2,3,4,5-tetrahydropyridin-1-ium-4-carboxamide is sourced from PubChem (CID 123513192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).