N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)propanamide

C28H50FN7O — CID 155150787

IUPACN-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)propanamide
SMILESCCCCC12CC(C(C(=O)NC3CNCCC3N3CCN4CCC[C@H]4C3)C(N)N)/N=C\C(F)CC1(C)C2
InChIInChI=1S/C28H50FN7O/c1-3-4-8-28-14-21(33-15-19(29)13-27(28,2)18-28)24(25(30)31)26(37)34-22-16-32-9-7-23(22)36-12-11-35-10-5-6-20(35)17-36/h15,19-25,32H,3-14,16-18,30-31H2,1-2H3,(H,34,37)/b33-15-/t19?,20-,21?,22?,23?,24?,27?,28?/m0/s1
InChIKeyZAGDPPFDMNCJOR-VSIQFPEVSA-N
MW519.75 g/mol
LogP1.63
Rot. Bonds8

About N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)propanamide

N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)propanamide (PubChem CID 155150787) has the molecular formula C28H50FN7O and a molecular weight of 519.75 g/mol. Its IUPAC name is N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)propanamide.

Molecular Properties

Compound NameN-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)propanamide
PubChem CID155150787
Molecular FormulaC28H50FN7O
Molecular Weight519.75 g/mol
Exact Mass519.41
IUPAC NameN-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)propanamide
SMILESCCCCC12CC(C(C(=O)NC3CNCCC3N3CCN4CCC[C@H]4C3)C(N)N)/N=C\C(F)CC1(C)C2
InChIInChI=1S/C28H50FN7O/c1-3-4-8-28-14-21(33-15-19(29)13-27(28,2)18-28)24(25(30)31)26(37)34-22-16-32-9-7-23(22)36-12-11-35-10-5-6-20(35)17-36/h15,19-25,32H,3-14,16-18,30-31H2,1-2H3,(H,34,37)/b33-15-/t19?,20-,21?,22?,23?,24?,27?,28?/m0/s1
InChIKeyZAGDPPFDMNCJOR-VSIQFPEVSA-N
XLogP1.63
TPSA112.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.75
LogP ≤ 51.63
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 N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)propanamide?
The IUPAC name of N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)propanamide (CID 155150787) is N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)propanamide.
What is the SMILES notation for N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)propanamide?
The canonical SMILES for N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)propanamide is CCCCC12CC(C(C(=O)NC3CNCCC3N3CCN4CCC[C@H]4C3)C(N)N)/N=C\C(F)CC1(C)C2.
What is the InChIKey of N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)propanamide?
The InChIKey is ZAGDPPFDMNCJOR-VSIQFPEVSA-N. The full InChI is InChI=1S/C28H50FN7O/c1-3-4-8-28-14-21(33-15-19(29)13-27(28,2)18-28)24(25(30)31)26(37)34-22-16-32-9-7-23(22)36-12-11-35-10-5-6-20(35)17-36/h15,19-25,32H,3-14,16-18,30-31H2,1-2H3,(H,34,37)/b33-15-/t19?,20-,21?,22?,23?,24?,27?,28?/m0/s1.
What are the key properties of N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)propanamide?
N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)propanamide has a molecular weight of 519.75 g/mol, XLogP of 1.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-3-yl]-3,3-diamino-2-(1-butyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]non-4-en-3-yl)propanamide is sourced from PubChem (CID 155150787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).