[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone

C30H33FN2O5 — CID 71259946

IUPAC[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
SMILESCOc1ccc(COc2cc(C(=O)N3CCN4CCC[C@H]4C3)cc(F)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H33FN2O5/c1-35-25-9-5-21(6-10-25)19-37-28-17-23(30(34)33-15-14-32-13-3-4-24(32)18-33)16-27(31)29(28)38-20-22-7-11-26(36-2)12-8-22/h5-12,16-17,24H,3-4,13-15,18-20H2,1-2H3/t24-/m0/s1
InChIKeyJKBXXCUOASUHTH-DEOSSOPVSA-N
MW520.60 g/mol
LogP4.92
Rot. Bonds9

About [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone (PubChem CID 71259946) has the molecular formula C30H33FN2O5 and a molecular weight of 520.60 g/mol. Its IUPAC name is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone.

Molecular Properties

Compound Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
PubChem CID71259946
Molecular FormulaC30H33FN2O5
Molecular Weight520.60 g/mol
Exact Mass520.24
IUPAC Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
SMILESCOc1ccc(COc2cc(C(=O)N3CCN4CCC[C@H]4C3)cc(F)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H33FN2O5/c1-35-25-9-5-21(6-10-25)19-37-28-17-23(30(34)33-15-14-32-13-3-4-24(32)18-33)16-27(31)29(28)38-20-22-7-11-26(36-2)12-8-22/h5-12,16-17,24H,3-4,13-15,18-20H2,1-2H3/t24-/m0/s1
InChIKeyJKBXXCUOASUHTH-DEOSSOPVSA-N
XLogP4.92
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone with MolForge

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Related Compounds

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-chloro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
CID 71259982
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
CID 71260003
(4-cyclopentylpiperazin-1-yl)-(3,5-dimethoxy-4-phenylmethoxyphenyl)methanone
CID 55584698
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxyphenoxy)ethanone
CID 136579670
1-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-2-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoethanone
CID 118460276
[4-[(4-methoxyphenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 122195783
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone
CID 61107906
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107032360
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]methanone
CID 19503279
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 35288880
2-[[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]phenyl]methoxy]benzamide
CID 167933828
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[4-(naphthalen-2-yloxymethyl)thiophen-2-yl]methanone
CID 19498942

Frequently Asked Questions

What is the IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone?
The IUPAC name of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone (CID 71259946) is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone.
What is the SMILES notation for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone?
The canonical SMILES for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone is COc1ccc(COc2cc(C(=O)N3CCN4CCC[C@H]4C3)cc(F)c2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone?
The InChIKey is JKBXXCUOASUHTH-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H33FN2O5/c1-35-25-9-5-21(6-10-25)19-37-28-17-23(30(34)33-15-14-32-13-3-4-24(32)18-33)16-27(31)29(28)38-20-22-7-11-26(36-2)12-8-22/h5-12,16-17,24H,3-4,13-15,18-20H2,1-2H3/t24-/m0/s1.
What are the key properties of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone?
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone has a molecular weight of 520.60 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone is sourced from PubChem (CID 71259946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).