(E)-N-[5-[3-(6-azaspiro[2.5]octan-6-yl)propanoylamino]-2-methyl-3-pyridinyl]-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enamide

C36H52N7O2+ — CID 170633868

About (E)-N-[5-[3-(6-azaspiro[2.5]octan-6-yl)propanoylamino]-2-methyl-3-pyridinyl]-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enamide

(E)-N-[5-[3-(6-azaspiro[2.5]octan-6-yl)propanoylamino]-2-methyl-3-pyridinyl]-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enamide (PubChem CID 170633868) has the molecular formula C36H52N7O2+ and a molecular weight of 614.86 g/mol. Its IUPAC name is (E)-N-[5-[3-(6-azaspiro[2.5]octan-6-yl)propanoylamino]-2-methyl-3-pyridinyl]-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[3-(6-azaspiro[2.5]octan-6-yl)propanoylamino]-2-methyl-3-pyridinyl]-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enamide
• PubChem CID: 170633868
• Molecular Formula: C36H52N7O2+
• Molecular Weight: 614.86 g/mol
• Exact Mass: 614.42
• IUPAC Name: (E)-N-[5-[3-(6-azaspiro[2.5]octan-6-yl)propanoylamino]-2-methyl-3-pyridinyl]-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enamide
• SMILES: CC/C(=C(/C)C(=O)Nc1cc(NC(=O)CCN2CCC3(CC2)CC3)cnc1C)[N+]1(C)C(C)C=C(c2cnn(C)c2)C=CC1CC
• InChI: InChI=1S/C36H51N7O2/c1-8-31-11-10-28(29-22-38-41(6)24-29)20-25(3)43(31,7)33(9-2)26(4)35(45)40-32-21-30(23-37-27(32)5)39-34(44)12-17-42-18-15-36(13-14-36)16-19-42/h10-11,20-25,31H,8-9,12-19H2,1-7H3,(H-,39,40,44,45)/p+1/b33-26+
• InChIKey: SFBBMFKGIGSIOD-MHTZHOPKSA-O
• XLogP: 6.22
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.86
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[3-(6-azaspiro[2.5]octan-6-yl)propanoylamino]-2-methyl-3-pyridinyl]-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enamide?

The IUPAC name of (E)-N-[5-[3-(6-azaspiro[2.5]octan-6-yl)propanoylamino]-2-methyl-3-pyridinyl]-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enamide (CID 170633868) is (E)-N-[5-[3-(6-azaspiro[2.5]octan-6-yl)propanoylamino]-2-methyl-3-pyridinyl]-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enamide.

What is the SMILES notation for (E)-N-[5-[3-(6-azaspiro[2.5]octan-6-yl)propanoylamino]-2-methyl-3-pyridinyl]-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enamide?

The canonical SMILES for (E)-N-[5-[3-(6-azaspiro[2.5]octan-6-yl)propanoylamino]-2-methyl-3-pyridinyl]-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enamide is CC/C(=C(/C)C(=O)Nc1cc(NC(=O)CCN2CCC3(CC2)CC3)cnc1C)[N+]1(C)C(C)C=C(c2cnn(C)c2)C=CC1CC.

What is the InChIKey of (E)-N-[5-[3-(6-azaspiro[2.5]octan-6-yl)propanoylamino]-2-methyl-3-pyridinyl]-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enamide?

The InChIKey is SFBBMFKGIGSIOD-MHTZHOPKSA-O. The full InChI is InChI=1S/C36H51N7O2/c1-8-31-11-10-28(29-22-38-41(6)24-29)20-25(3)43(31,7)33(9-2)26(4)35(45)40-32-21-30(23-37-27(32)5)39-34(44)12-17-42-18-15-36(13-14-36)16-19-42/h10-11,20-25,31H,8-9,12-19H2,1-7H3,(H-,39,40,44,45)/p+1/b33-26+.

What are the key properties of (E)-N-[5-[3-(6-azaspiro[2.5]octan-6-yl)propanoylamino]-2-methyl-3-pyridinyl]-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enamide?

(E)-N-[5-[3-(6-azaspiro[2.5]octan-6-yl)propanoylamino]-2-methyl-3-pyridinyl]-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enamide has a molecular weight of 614.86 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[3-(6-azaspiro[2.5]octan-6-yl)propanoylamino]-2-methyl-3-pyridinyl]-3-[7-ethyl-1,2-dimethyl-4-(1-methylpyrazol-4-yl)-2,7-dihydroazepin-1-ium-1-yl]-2-methylpent-2-enamide is sourced from PubChem (CID 170633868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).