2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone;1-methylcyclohexa-1,3-diene

C29H35NO3 — CID 144818993

IUPAC2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone;1-methylcyclohexa-1,3-diene
SMILESCC1=CC=CCC1.COc1cccc(-c2ccc(C(=O)CN3CC4CC(O)CC4C3)cc2)c1
InChIInChI=1S/C22H25NO3.C7H10/c1-26-21-4-2-3-17(11-21)15-5-7-16(8-6-15)22(25)14-23-12-18-9-20(24)10-19(18)13-23;1-7-5-3-2-4-6-7/h2-8,11,18-20,24H,9-10,12-14H2,1H3;2-3,5H,4,6H2,1H3
InChIKeyKDJLYXFSARZUDC-UHFFFAOYSA-N
MW445.60 g/mol
LogP5.53
Rot. Bonds5

About 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone;1-methylcyclohexa-1,3-diene

2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone;1-methylcyclohexa-1,3-diene (PubChem CID 144818993) has the molecular formula C29H35NO3 and a molecular weight of 445.60 g/mol. Its IUPAC name is 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone;1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone;1-methylcyclohexa-1,3-diene
PubChem CID144818993
Molecular FormulaC29H35NO3
Molecular Weight445.60 g/mol
Exact Mass445.26
IUPAC Name2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone;1-methylcyclohexa-1,3-diene
SMILESCC1=CC=CCC1.COc1cccc(-c2ccc(C(=O)CN3CC4CC(O)CC4C3)cc2)c1
InChIInChI=1S/C22H25NO3.C7H10/c1-26-21-4-2-3-17(11-21)15-5-7-16(8-6-15)22(25)14-23-12-18-9-20(24)10-19(18)13-23;1-7-5-3-2-4-6-7/h2-8,11,18-20,24H,9-10,12-14H2,1H3;2-3,5H,4,6H2,1H3
InChIKeyKDJLYXFSARZUDC-UHFFFAOYSA-N
XLogP5.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone;1-methylcyclohexa-1,3-diene with MolForge

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Related Compounds

2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone
CID 144818994
2-(3-aminoazetidin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 121200257
2-(3-hydroxyazetidin-1-yl)-1-(4-methoxyphenyl)ethanone
CID 121200224
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1-(3-methoxyphenyl)ethanone
CID 93026009
2-(3-hydroxypiperidin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 56829037
2-[(3aS,6aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-[4-(2-hydroxypropan-2-yl)phenyl]ethanone
CID 144818736
1-[3-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170862095
3-[2-(3-methoxyphenyl)-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64835683
2-(3,4-dimethoxypyrrolidin-1-yl)-1-(4-methoxyphenyl)ethanone
CID 103535688
2-(4-ethylpiperazin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 43219308
2-(4-aminopiperidin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 56828695
[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[5-(3,5-dimethoxyphenyl)naphthalen-2-yl]methanone
CID 175642946

Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone;1-methylcyclohexa-1,3-diene?
The IUPAC name of 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone;1-methylcyclohexa-1,3-diene (CID 144818993) is 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone;1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone;1-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone;1-methylcyclohexa-1,3-diene is CC1=CC=CCC1.COc1cccc(-c2ccc(C(=O)CN3CC4CC(O)CC4C3)cc2)c1.
What is the InChIKey of 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone;1-methylcyclohexa-1,3-diene?
The InChIKey is KDJLYXFSARZUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3.C7H10/c1-26-21-4-2-3-17(11-21)15-5-7-16(8-6-15)22(25)14-23-12-18-9-20(24)10-19(18)13-23;1-7-5-3-2-4-6-7/h2-8,11,18-20,24H,9-10,12-14H2,1H3;2-3,5H,4,6H2,1H3.
What are the key properties of 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone;1-methylcyclohexa-1,3-diene?
2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone;1-methylcyclohexa-1,3-diene has a molecular weight of 445.60 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-[4-(3-methoxyphenyl)phenyl]ethanone;1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 144818993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).