3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide

C28H50F2N7O2+ — CID 123899987

IUPAC3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
SMILESCCCC1(C)CCCC(F)C/[N+](C)=C(/C(C(=O)NC2CNCC(F)C2N2CCN3C(=O)CCC3C2)C(N)N)C1
InChIInChI=1S/C28H49F2N7O2/c1-4-9-28(2)10-5-6-18(29)16-35(3)22(13-28)24(26(31)32)27(39)34-21-15-33-14-20(30)25(21)36-11-12-37-19(17-36)7-8-23(37)38/h18-21,24-26,33H,4-17,31-32H2,1-3H3/p+1/b35-22+
InChIKeyWXKKRORRQAZYPL-FADJLKOXSA-O
MW554.75 g/mol
LogP0.75
Rot. Bonds7

About 3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (PubChem CID 123899987) has the molecular formula C28H50F2N7O2+ and a molecular weight of 554.75 g/mol. Its IUPAC name is 3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
PubChem CID123899987
Molecular FormulaC28H50F2N7O2+
Molecular Weight554.75 g/mol
Exact Mass554.40
IUPAC Name3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
SMILESCCCC1(C)CCCC(F)C/[N+](C)=C(/C(C(=O)NC2CNCC(F)C2N2CCN3C(=O)CCC3C2)C(N)N)C1
InChIInChI=1S/C28H49F2N7O2/c1-4-9-28(2)10-5-6-18(29)16-35(3)22(13-28)24(26(31)32)27(39)34-21-15-33-14-20(30)25(21)36-11-12-37-19(17-36)7-8-23(37)38/h18-21,24-26,33H,4-17,31-32H2,1-3H3/p+1/b35-22+
InChIKeyWXKKRORRQAZYPL-FADJLKOXSA-O
XLogP0.75
TPSA119.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.75
LogP ≤ 50.75
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 3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide with MolForge

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Related Compounds

3-(6-cyclobutyl-2-fluorononyl)imino-2-(diaminomethyl)-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]hexanamide
CID 123215706
3,3-diamino-N-[4-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)propanamide
CID 123221665
3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[5-fluoro-4-[4-(1-propan-2-ylpyrrolidine-3-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123224874
3,3-diamino-2-(4-ethyl-8-fluoro-1,4-dimethyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-(4-ethylpiperazin-1-yl)piperidin-3-yl]propanamide
CID 123313529
3,3-diamino-2-(4-ethyl-8-fluoro-1-methyl-4-propyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-[4-(1-ethylpyrrolidine-2-carbonyl)piperazin-1-yl]-5-fluoropiperidin-3-yl]propanamide
CID 123385905
3,3-diamino-2-(7-ethyl-3-fluoro-1-azabicyclo[5.2.2]undecan-9-yl)-N-[4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123399706
3,3-diamino-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)-N-[5-fluoro-4-[4-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl]piperidin-3-yl]propanamide
CID 123556120
N-[4-(2-acetyl-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]-3,3-diamino-2-(1,8-diethyl-6-fluoro-4-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)propanamide
CID 123610611
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
3,3-diamino-2-(11-fluoro-9-azaspiro[5.8]tetradecan-8-yl)-N-[4-(2-methyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide
CID 123764934
3,3-diamino-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]piperidin-3-yl]-2-(10-fluoro-8-azaspiro[4.8]tridecan-7-yl)propanamide
CID 123804177
6-amino-10-ethyl-12-fluoro-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-5-aza-1-azoniatricyclo[6.5.0.04,10]tridec-1(13)-ene-7-carboxamide
CID 123807657

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (CID 123899987) is 3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is CCCC1(C)CCCC(F)C/[N+](C)=C(/C(C(=O)NC2CNCC(F)C2N2CCN3C(=O)CCC3C2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The InChIKey is WXKKRORRQAZYPL-FADJLKOXSA-O. The full InChI is InChI=1S/C28H49F2N7O2/c1-4-9-28(2)10-5-6-18(29)16-35(3)22(13-28)24(26(31)32)27(39)34-21-15-33-14-20(30)25(21)36-11-12-37-19(17-36)7-8-23(37)38/h18-21,24-26,33H,4-17,31-32H2,1-3H3/p+1/b35-22+.
What are the key properties of 3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide has a molecular weight of 554.75 g/mol, XLogP of 0.75, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(3-fluoro-1,7-dimethyl-7-propyl-2,3,4,5,6,8-hexahydroazonin-1-ium-9-yl)-N-[5-fluoro-4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123899987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).