3,3-diamino-N-[4-[1-(1-cyanocyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide

C31H53FN7O2+ — CID 123630773

About 3,3-diamino-N-[4-[1-(1-cyanocyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide

3,3-diamino-N-[4-[1-(1-cyanocyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide (PubChem CID 123630773) has the molecular formula C31H53FN7O2+ and a molecular weight of 574.81 g/mol. Its IUPAC name is 3,3-diamino-N-[4-[1-(1-cyanocyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide.

Molecular Properties

• Compound Name: 3,3-diamino-N-[4-[1-(1-cyanocyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide
• PubChem CID: 123630773
• Molecular Formula: C31H53FN7O2+
• Molecular Weight: 574.81 g/mol
• Exact Mass: 574.42
• IUPAC Name: 3,3-diamino-N-[4-[1-(1-cyanocyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide
• SMILES: CC/[N+]1=C/C(F)CCCC(C)(CC)CC1C(C(=O)NC1CNCCC1C1CCN(C(=O)C2(C#N)CC2)CC1)C(N)N
• InChI: InChI=1S/C31H52FN7O2/c1-4-30(3)11-6-7-22(32)19-38(5-2)25(17-30)26(27(34)35)28(40)37-24-18-36-14-8-23(24)21-9-15-39(16-10-21)29(41)31(20-33)12-13-31/h19,21-27,36H,4-18,34-35H2,1-3H3/p+1/b38-19-
• InChIKey: YBRCCSGBXFITHT-GZOMZLSJSA-O
• XLogP: 2.28
• TPSA: 140.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.81
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-N-[4-[1-(1-cyanocyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide?

The IUPAC name of 3,3-diamino-N-[4-[1-(1-cyanocyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide (CID 123630773) is 3,3-diamino-N-[4-[1-(1-cyanocyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide.

What is the SMILES notation for 3,3-diamino-N-[4-[1-(1-cyanocyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide?

The canonical SMILES for 3,3-diamino-N-[4-[1-(1-cyanocyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide is CC/[N+]1=C/C(F)CCCC(C)(CC)CC1C(C(=O)NC1CNCCC1C1CCN(C(=O)C2(C#N)CC2)CC1)C(N)N.

What is the InChIKey of 3,3-diamino-N-[4-[1-(1-cyanocyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide?

The InChIKey is YBRCCSGBXFITHT-GZOMZLSJSA-O. The full InChI is InChI=1S/C31H52FN7O2/c1-4-30(3)11-6-7-22(32)19-38(5-2)25(17-30)26(27(34)35)28(40)37-24-18-36-14-8-23(24)21-9-15-39(16-10-21)29(41)31(20-33)12-13-31/h19,21-27,36H,4-18,34-35H2,1-3H3/p+1/b38-19-.

What are the key properties of 3,3-diamino-N-[4-[1-(1-cyanocyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide?

3,3-diamino-N-[4-[1-(1-cyanocyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide has a molecular weight of 574.81 g/mol, XLogP of 2.28, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-diamino-N-[4-[1-(1-cyanocyclopropanecarbonyl)piperidin-4-yl]piperidin-3-yl]-2-(1,4-diethyl-8-fluoro-4-methyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide is sourced from PubChem (CID 123630773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).