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

C30H34N2O5 — CID 71260003

IUPAC[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
SMILESCOc1ccc(COc2ccc(C(=O)N3CCN4CCC[C@H]4C3)cc2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H34N2O5/c1-34-26-10-5-22(6-11-26)20-36-28-14-9-24(30(33)32-17-16-31-15-3-4-25(31)19-32)18-29(28)37-21-23-7-12-27(35-2)13-8-23/h5-14,18,25H,3-4,15-17,19-21H2,1-2H3/t25-/m0/s1
InChIKeyPZXJHSPPBRFUDT-VWLOTQADSA-N
MW502.61 g/mol
LogP4.78
Rot. Bonds9

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

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone (PubChem CID 71260003) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3,4-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]-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
PubChem CID71260003
Molecular FormulaC30H34N2O5
Molecular Weight502.61 g/mol
Exact Mass502.25
IUPAC Name[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
SMILESCOc1ccc(COc2ccc(C(=O)N3CCN4CCC[C@H]4C3)cc2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H34N2O5/c1-34-26-10-5-22(6-11-26)20-36-28-14-9-24(30(33)32-17-16-31-15-3-4-25(31)19-32)18-29(28)37-21-23-7-12-27(35-2)13-8-23/h5-14,18,25H,3-4,15-17,19-21H2,1-2H3/t25-/m0/s1
InChIKeyPZXJHSPPBRFUDT-VWLOTQADSA-N
XLogP4.78
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 54.78
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]-[3,4-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-fluoro-4,5-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
CID 71259946
[4-[(4-methoxyphenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 122195783
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxyphenoxy)ethanone
CID 136579670
2-[[3-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl]phenyl]methoxy]benzamide
CID 167933828
(4-cyclopentylpiperazin-1-yl)-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone
CID 55584266
(2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95616152
(4-methoxyphenyl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42855201
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 9295714
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(4-amino-3-methylphenyl)methanone
CID 54906207
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 35288880
[4-(aminomethyl)phenyl]-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 60947643

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]-[3,4-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]-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone (CID 71260003) is [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3,4-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]-[3,4-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]-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone is COc1ccc(COc2ccc(C(=O)N3CCN4CCC[C@H]4C3)cc2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone?
The InChIKey is PZXJHSPPBRFUDT-VWLOTQADSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-34-26-10-5-22(6-11-26)20-36-28-14-9-24(30(33)32-17-16-31-15-3-4-25(31)19-32)18-29(28)37-21-23-7-12-27(35-2)13-8-23/h5-14,18,25H,3-4,15-17,19-21H2,1-2H3/t25-/m0/s1.
What are the key properties of [(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone?
[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone has a molecular weight of 502.61 g/mol, XLogP of 4.78, 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]-[3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone is sourced from PubChem (CID 71260003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).