(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol

C22H27NO3 — CID 139598522

IUPAC(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESCOc1ccc(CN2C[C@H]3CC(O)C[C@H]3C2)cc1OCc1ccccc1
InChIInChI=1S/C22H27NO3/c1-25-21-8-7-17(9-22(21)26-15-16-5-3-2-4-6-16)12-23-13-18-10-20(24)11-19(18)14-23/h2-9,18-20,24H,10-15H2,1H3/t18-,19+,20?
InChIKeyYYTJFPCXYLUQHK-YOFSQIOKSA-N
MW353.46 g/mol
LogP3.48
Rot. Bonds6

About (3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol

(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (PubChem CID 139598522) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
PubChem CID139598522
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESCOc1ccc(CN2C[C@H]3CC(O)C[C@H]3C2)cc1OCc1ccccc1
InChIInChI=1S/C22H27NO3/c1-25-21-8-7-17(9-22(21)26-15-16-5-3-2-4-6-16)12-23-13-18-10-20(24)11-19(18)14-23/h2-9,18-20,24H,10-15H2,1H3/t18-,19+,20?
InChIKeyYYTJFPCXYLUQHK-YOFSQIOKSA-N
XLogP3.48
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol with MolForge

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Related Compounds

(3aS,6aR)-2-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139598668
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 1148260
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865
4-benzyl-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine
CID 1376263
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 90483788
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 4647369
(2S,6S)-4-[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-4-yl]-2,6-dimethylmorpholine
CID 7121801
(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045023

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (CID 139598522) is (3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is COc1ccc(CN2C[C@H]3CC(O)C[C@H]3C2)cc1OCc1ccccc1.
What is the InChIKey of (3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The InChIKey is YYTJFPCXYLUQHK-YOFSQIOKSA-N. The full InChI is InChI=1S/C22H27NO3/c1-25-21-8-7-17(9-22(21)26-15-16-5-3-2-4-6-16)12-23-13-18-10-20(24)11-19(18)14-23/h2-9,18-20,24H,10-15H2,1H3/t18-,19+,20?.
What are the key properties of (3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol has a molecular weight of 353.46 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 139598522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).