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

C28H53FN7O2+ — CID 123746541

IUPAC1-[3-[[3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
SMILESCCC1(C)CCCC(F)/C=[N+](/C)C(C(C(=O)NC2CNCCC2N2CCCC(C(=O)N(C)C)C2)C(N)N)C1
InChIInChI=1S/C28H52FN7O2/c1-6-28(2)12-7-10-20(29)18-35(5)23(15-28)24(25(30)31)26(37)33-21-16-32-13-11-22(21)36-14-8-9-19(17-36)27(38)34(3)4/h18-25,32H,6-17,30-31H2,1-5H3/p+1/b35-18-
InChIKeyMPIWYWCERAAEFF-AEUUOICLSA-O
MW538.78 g/mol
LogP0.90
Rot. Bonds7

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

1-[3-[[3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide (PubChem CID 123746541) has the molecular formula C28H53FN7O2+ and a molecular weight of 538.78 g/mol. Its IUPAC name is 1-[3-[[3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[[3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
PubChem CID123746541
Molecular FormulaC28H53FN7O2+
Molecular Weight538.78 g/mol
Exact Mass538.42
IUPAC Name1-[3-[[3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide
SMILESCCC1(C)CCCC(F)/C=[N+](/C)C(C(C(=O)NC2CNCCC2N2CCCC(C(=O)N(C)C)C2)C(N)N)C1
InChIInChI=1S/C28H52FN7O2/c1-6-28(2)12-7-10-20(29)18-35(5)23(15-28)24(25(30)31)26(37)33-21-16-32-13-11-22(21)36-14-8-9-19(17-36)27(38)34(3)4/h18-25,32H,6-17,30-31H2,1-5H3/p+1/b35-18-
InChIKeyMPIWYWCERAAEFF-AEUUOICLSA-O
XLogP0.90
TPSA119.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.78
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[[3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-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-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide?
The IUPAC name of 1-[3-[[3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide (CID 123746541) is 1-[3-[[3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[[3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide?
The canonical SMILES for 1-[3-[[3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide is CCC1(C)CCCC(F)/C=[N+](/C)C(C(C(=O)NC2CNCCC2N2CCCC(C(=O)N(C)C)C2)C(N)N)C1.
What is the InChIKey of 1-[3-[[3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide?
The InChIKey is MPIWYWCERAAEFF-AEUUOICLSA-O. The full InChI is InChI=1S/C28H52FN7O2/c1-6-28(2)12-7-10-20(29)18-35(5)23(15-28)24(25(30)31)26(37)33-21-16-32-13-11-22(21)36-14-8-9-19(17-36)27(38)34(3)4/h18-25,32H,6-17,30-31H2,1-5H3/p+1/b35-18-.
What are the key properties of 1-[3-[[3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide?
1-[3-[[3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide has a molecular weight of 538.78 g/mol, XLogP of 0.90, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanoyl]amino]piperidin-4-yl]-N,N-dimethylpiperidine-3-carboxamide is sourced from PubChem (CID 123746541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).