3,3-diamino-2-(4-ethyl-8-fluoro-4-pentyl-2,3,5,6,7,8-hexahydroazonin-2-yl)-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide

C31H57FN8O2 — CID 123708999

IUPAC3,3-diamino-2-(4-ethyl-8-fluoro-4-pentyl-2,3,5,6,7,8-hexahydroazonin-2-yl)-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
SMILESCCCCCC1(CC)CCCC(F)/C=N\C(C(C(=O)NC2CNCCC2N2CCN3CCN(C)C(=O)C3C2)C(N)N)C1
InChIInChI=1S/C31H57FN8O2/c1-4-6-7-11-31(5-2)12-8-9-22(32)19-36-23(18-31)27(28(33)34)29(41)37-24-20-35-13-10-25(24)40-17-16-39-15-14-38(3)30(42)26(39)21-40/h19,22-28,35H,4-18,20-21,33-34H2,1-3H3,(H,37,41)/b36-19-
InChIKeyAEDULBSZVBIFDP-WBIBEUCMSA-N
MW592.85 g/mol
LogP1.48
Rot. Bonds10

About 3,3-diamino-2-(4-ethyl-8-fluoro-4-pentyl-2,3,5,6,7,8-hexahydroazonin-2-yl)-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide

3,3-diamino-2-(4-ethyl-8-fluoro-4-pentyl-2,3,5,6,7,8-hexahydroazonin-2-yl)-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (PubChem CID 123708999) has the molecular formula C31H57FN8O2 and a molecular weight of 592.85 g/mol. Its IUPAC name is 3,3-diamino-2-(4-ethyl-8-fluoro-4-pentyl-2,3,5,6,7,8-hexahydroazonin-2-yl)-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3,3-diamino-2-(4-ethyl-8-fluoro-4-pentyl-2,3,5,6,7,8-hexahydroazonin-2-yl)-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
PubChem CID123708999
Molecular FormulaC31H57FN8O2
Molecular Weight592.85 g/mol
Exact Mass592.46
IUPAC Name3,3-diamino-2-(4-ethyl-8-fluoro-4-pentyl-2,3,5,6,7,8-hexahydroazonin-2-yl)-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide
SMILESCCCCCC1(CC)CCCC(F)/C=N\C(C(C(=O)NC2CNCCC2N2CCN3CCN(C)C(=O)C3C2)C(N)N)C1
InChIInChI=1S/C31H57FN8O2/c1-4-6-7-11-31(5-2)12-8-9-22(32)19-36-23(18-31)27(28(33)34)29(41)37-24-20-35-13-10-25(24)40-17-16-39-15-14-38(3)30(42)26(39)21-40/h19,22-28,35H,4-18,20-21,33-34H2,1-3H3,(H,37,41)/b36-19-
InChIKeyAEDULBSZVBIFDP-WBIBEUCMSA-N
XLogP1.48
TPSA132.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.85
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,3-diamino-2-(4-ethyl-8-fluoro-4-pentyl-2,3,5,6,7,8-hexahydroazonin-2-yl)-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide with MolForge

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Related Compounds

3,3-diamino-2-(1-ethyl-6-fluoro-8-propyl-4-azabicyclo[6.1.0]non-4-en-3-yl)-N-[5-methyl-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]propanamide
CID 123145905
2-amino-5-ethyl-7-fluoro-N-[5-fluoro-4-[4-(piperazine-1-carbonyl)piperidin-1-yl]piperidin-3-yl]-4-methyl-10-(2-methylpentan-2-yl)-1,2,3,4,7,8,9,10-octahydro-1,5-diazecin-5-ium-3-carboxamide
CID 123186167
4-amino-9-fluoro-N-[5-fluoro-4-[4-(methylcarbamoyl)piperidin-1-yl]piperidin-3-yl]-2,14-dimethyl-14-propyl-5-aza-1-azoniabicyclo[4.4.4]tetradec-1(10)-ene-3-carboxamide
CID 123264174
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-N-[4-[6-[4-(azetidin-1-yl)piperidine-1-carbonyl]piperidin-3-yl]piperidin-3-yl]-2-(1,3-diethyl-5-fluoro-3-methyl-4,5-dihydro-2H-pyrimidine-1,3-diium-2-yl)propanamide
CID 123495261
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
9-amino-12-ethyl-4-fluoro-N-[5-fluoro-4-[4-(4-methyl-4,7-diazaspiro[2.5]octane-7-carbonyl)piperidin-1-yl]piperidin-3-yl]-2,12-dimethyl-8-aza-2-azoniabicyclo[5.3.2]dodec-2-ene-10-carboxamide
CID 123913346
3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azoniabicyclo[6.1.0]non-4-en-3-yl)-N-[5-fluoro-4-[4-(1-methylpyrrolidine-2-carbonyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 123985779
3,3-diamino-2-(1,4-diethyl-8-fluoro-4-methyl-2,3,5,6,7,8-hexahydroazonin-1-ium-2-yl)-N-[4-(1-methyl-2-oxo-1,8-diazaspiro[4.5]decan-8-yl)piperidin-3-yl]propanamide
CID 124031476
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
3,3-diamino-N-[4-[4-[2-(azetidin-1-yl)-2-oxoethyl]piperazin-1-yl]-5-fluoropiperidin-3-yl]-2-(4-butyl-4-ethyl-7-fluoro-3,5,6,7-tetrahydro-2H-azocin-2-yl)propanamide
CID 138644981

Frequently Asked Questions

What is the IUPAC name of 3,3-diamino-2-(4-ethyl-8-fluoro-4-pentyl-2,3,5,6,7,8-hexahydroazonin-2-yl)-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The IUPAC name of 3,3-diamino-2-(4-ethyl-8-fluoro-4-pentyl-2,3,5,6,7,8-hexahydroazonin-2-yl)-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide (CID 123708999) is 3,3-diamino-2-(4-ethyl-8-fluoro-4-pentyl-2,3,5,6,7,8-hexahydroazonin-2-yl)-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide.
What is the SMILES notation for 3,3-diamino-2-(4-ethyl-8-fluoro-4-pentyl-2,3,5,6,7,8-hexahydroazonin-2-yl)-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The canonical SMILES for 3,3-diamino-2-(4-ethyl-8-fluoro-4-pentyl-2,3,5,6,7,8-hexahydroazonin-2-yl)-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is CCCCCC1(CC)CCCC(F)/C=N\C(C(C(=O)NC2CNCCC2N2CCN3CCN(C)C(=O)C3C2)C(N)N)C1.
What is the InChIKey of 3,3-diamino-2-(4-ethyl-8-fluoro-4-pentyl-2,3,5,6,7,8-hexahydroazonin-2-yl)-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
The InChIKey is AEDULBSZVBIFDP-WBIBEUCMSA-N. The full InChI is InChI=1S/C31H57FN8O2/c1-4-6-7-11-31(5-2)12-8-9-22(32)19-36-23(18-31)27(28(33)34)29(41)37-24-20-35-13-10-25(24)40-17-16-39-15-14-38(3)30(42)26(39)21-40/h19,22-28,35H,4-18,20-21,33-34H2,1-3H3,(H,37,41)/b36-19-.
What are the key properties of 3,3-diamino-2-(4-ethyl-8-fluoro-4-pentyl-2,3,5,6,7,8-hexahydroazonin-2-yl)-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide?
3,3-diamino-2-(4-ethyl-8-fluoro-4-pentyl-2,3,5,6,7,8-hexahydroazonin-2-yl)-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide has a molecular weight of 592.85 g/mol, XLogP of 1.48, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diamino-2-(4-ethyl-8-fluoro-4-pentyl-2,3,5,6,7,8-hexahydroazonin-2-yl)-N-[4-(8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)piperidin-3-yl]propanamide is sourced from PubChem (CID 123708999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).