1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-5-methyl-2,3,4,6,7,8-hexahydroazonin-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide

C27H50FN7O2 — CID 134321914

IUPAC1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-5-methyl-2,3,4,6,7,8-hexahydroazonin-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
SMILESCCC1(C)CCC/C(C(C(=O)NC2CNCCC2N2CCCC(C(=O)N(C)C)C2)C(N)N)=N\CC(F)C1
InChIInChI=1S/C27H50FN7O2/c1-5-27(2)11-6-9-20(32-15-19(28)14-27)23(24(29)30)25(36)33-21-16-31-12-10-22(21)35-13-7-8-18(17-35)26(37)34(3)4/h18-19,21-24,31H,5-17,29-30H2,1-4H3,(H,33,36)/b32-20+
InChIKeyQHDTZERRDHTITO-UZWMFBFFSA-N
MW523.74 g/mol
LogP1.26
Rot. Bonds7

About 1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-5-methyl-2,3,4,6,7,8-hexahydroazonin-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide

1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-5-methyl-2,3,4,6,7,8-hexahydroazonin-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide (PubChem CID 134321914) has the molecular formula C27H50FN7O2 and a molecular weight of 523.74 g/mol. Its IUPAC name is 1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-5-methyl-2,3,4,6,7,8-hexahydroazonin-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-5-methyl-2,3,4,6,7,8-hexahydroazonin-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
PubChem CID134321914
Molecular FormulaC27H50FN7O2
Molecular Weight523.74 g/mol
Exact Mass523.40
IUPAC Name1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-5-methyl-2,3,4,6,7,8-hexahydroazonin-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
SMILESCCC1(C)CCC/C(C(C(=O)NC2CNCCC2N2CCCC(C(=O)N(C)C)C2)C(N)N)=N\CC(F)C1
InChIInChI=1S/C27H50FN7O2/c1-5-27(2)11-6-9-20(32-15-19(28)14-27)23(24(29)30)25(36)33-21-16-31-12-10-22(21)35-13-7-8-18(17-35)26(37)34(3)4/h18-19,21-24,31H,5-17,29-30H2,1-4H3,(H,33,36)/b32-20+
InChIKeyQHDTZERRDHTITO-UZWMFBFFSA-N
XLogP1.26
TPSA129.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.74
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-5-methyl-2,3,4,6,7,8-hexahydroazonin-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-5-methyl-2,3,4,6,7,8-hexahydroazonin-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide?
The IUPAC name of 1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-5-methyl-2,3,4,6,7,8-hexahydroazonin-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide (CID 134321914) is 1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-5-methyl-2,3,4,6,7,8-hexahydroazonin-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-5-methyl-2,3,4,6,7,8-hexahydroazonin-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-5-methyl-2,3,4,6,7,8-hexahydroazonin-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide is CCC1(C)CCC/C(C(C(=O)NC2CNCCC2N2CCCC(C(=O)N(C)C)C2)C(N)N)=N\CC(F)C1.
What is the InChIKey of 1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-5-methyl-2,3,4,6,7,8-hexahydroazonin-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide?
The InChIKey is QHDTZERRDHTITO-UZWMFBFFSA-N. The full InChI is InChI=1S/C27H50FN7O2/c1-5-27(2)11-6-9-20(32-15-19(28)14-27)23(24(29)30)25(36)33-21-16-31-12-10-22(21)35-13-7-8-18(17-35)26(37)34(3)4/h18-19,21-24,31H,5-17,29-30H2,1-4H3,(H,33,36)/b32-20+.
What are the key properties of 1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-5-methyl-2,3,4,6,7,8-hexahydroazonin-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide?
1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-5-methyl-2,3,4,6,7,8-hexahydroazonin-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide has a molecular weight of 523.74 g/mol, XLogP of 1.26, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3,3-diamino-2-(5-ethyl-3-fluoro-5-methyl-2,3,4,6,7,8-hexahydroazonin-9-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide is sourced from PubChem (CID 134321914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).