(4S,7S,8aR)-7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C26H45FN6O2 — CID 163137528

IUPAC(4S,7S,8aR)-7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C1NC[C@H](CCC(=O)N2CCN(C3CCCCN3)CC2)N2C[C@@H](NCC3CCC(F)CC3)C[C@H]12
InChIInChI=1S/C26H45FN6O2/c27-20-6-4-19(5-7-20)16-29-21-15-23-26(35)30-17-22(33(23)18-21)8-9-25(34)32-13-11-31(12-14-32)24-3-1-2-10-28-24/h19-24,28-29H,1-18H2,(H,30,35)/t19?,20?,21-,22-,23+,24?/m0/s1
InChIKeyPOZYFVLHIPSCRU-SWUMWLAYSA-N
MW492.68 g/mol
LogP1.07
Rot. Bonds7

About (4S,7S,8aR)-7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one

(4S,7S,8aR)-7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 163137528) has the molecular formula C26H45FN6O2 and a molecular weight of 492.68 g/mol. Its IUPAC name is (4S,7S,8aR)-7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(4S,7S,8aR)-7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID163137528
Molecular FormulaC26H45FN6O2
Molecular Weight492.68 g/mol
Exact Mass492.36
IUPAC Name(4S,7S,8aR)-7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C1NC[C@H](CCC(=O)N2CCN(C3CCCCN3)CC2)N2C[C@@H](NCC3CCC(F)CC3)C[C@H]12
InChIInChI=1S/C26H45FN6O2/c27-20-6-4-19(5-7-20)16-29-21-15-23-26(35)30-17-22(33(23)18-21)8-9-25(34)32-13-11-31(12-14-32)24-3-1-2-10-28-24/h19-24,28-29H,1-18H2,(H,30,35)/t19?,20?,21-,22-,23+,24?/m0/s1
InChIKeyPOZYFVLHIPSCRU-SWUMWLAYSA-N
XLogP1.07
TPSA79.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.68
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S,7S,8aR)-7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7S,8aR)-7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (4S,7S,8aR)-7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 163137528) is (4S,7S,8aR)-7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (4S,7S,8aR)-7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (4S,7S,8aR)-7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one is O=C1NC[C@H](CCC(=O)N2CCN(C3CCCCN3)CC2)N2C[C@@H](NCC3CCC(F)CC3)C[C@H]12.
What is the InChIKey of (4S,7S,8aR)-7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is POZYFVLHIPSCRU-SWUMWLAYSA-N. The full InChI is InChI=1S/C26H45FN6O2/c27-20-6-4-19(5-7-20)16-29-21-15-23-26(35)30-17-22(33(23)18-21)8-9-25(34)32-13-11-31(12-14-32)24-3-1-2-10-28-24/h19-24,28-29H,1-18H2,(H,30,35)/t19?,20?,21-,22-,23+,24?/m0/s1.
What are the key properties of (4S,7S,8aR)-7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4S,7S,8aR)-7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 492.68 g/mol, XLogP of 1.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,8aR)-7-[(4-fluorocyclohexyl)methylamino]-4-[3-oxo-3-(4-piperidin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 163137528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).