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

C28H52FN7O — CID 123512934

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

N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide (PubChem CID 123512934) has the molecular formula C28H52FN7O and a molecular weight of 521.77 g/mol. Its IUPAC name is N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide
• PubChem CID: 123512934
• Molecular Formula: C28H52FN7O
• Molecular Weight: 521.77 g/mol
• Exact Mass: 521.42
• IUPAC Name: N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide
• SMILES: CCN1CC(F)CC2(C)CC2(CC)CC1C(C(=O)NC1CNCCC1N1CCN2CCCC2C1)C(N)N
• InChI: InChI=1S/C28H52FN7O/c1-4-28-14-23(34(5-2)16-19(29)13-27(28,3)18-28)24(25(30)31)26(37)33-21-15-32-9-8-22(21)36-12-11-35-10-6-7-20(35)17-36/h19-25,32H,4-18,30-31H2,1-3H3,(H,33,37)
• InChIKey: KIHWLUIBNIBFGH-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 102.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.77
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide?

The IUPAC name of N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide (CID 123512934) is N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide.

What is the SMILES notation for N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide?

The canonical SMILES for N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide is CCN1CC(F)CC2(C)CC2(CC)CC1C(C(=O)NC1CNCCC1N1CCN2CCCC2C1)C(N)N.

What is the InChIKey of N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide?

The InChIKey is KIHWLUIBNIBFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52FN7O/c1-4-28-14-23(34(5-2)16-19(29)13-27(28,3)18-28)24(25(30)31)26(37)33-21-15-32-9-8-22(21)36-12-11-35-10-6-7-20(35)17-36/h19-25,32H,4-18,30-31H2,1-3H3,(H,33,37).

What are the key properties of N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide?

N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide has a molecular weight of 521.77 g/mol, XLogP of 1.10, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)piperidin-3-yl]-3,3-diamino-2-(1,4-diethyl-6-fluoro-8-methyl-4-azabicyclo[6.1.0]nonan-3-yl)propanamide is sourced from PubChem (CID 123512934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).