2-[(3aS,6aR)-5-hydroxy-3a-methyl-5-[(4-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone

C24H29NO3 — CID 144818909

IUPAC2-[(3aS,6aR)-5-hydroxy-3a-methyl-5-[(4-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCc1ccc(CC2(O)C[C@H]3CN(CC(=O)c4ccc(O)cc4)C[C@@]3(C)C2)cc1
InChIInChI=1S/C24H29NO3/c1-17-3-5-18(6-4-17)11-24(28)12-20-13-25(16-23(20,2)15-24)14-22(27)19-7-9-21(26)10-8-19/h3-10,20,26,28H,11-16H2,1-2H3/t20-,23+,24?/m0/s1
InChIKeyMMZHBYYYWQEZCX-NKCAITPYSA-N
MW379.50 g/mol
LogP3.59
Rot. Bonds5

About 2-[(3aS,6aR)-5-hydroxy-3a-methyl-5-[(4-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone

2-[(3aS,6aR)-5-hydroxy-3a-methyl-5-[(4-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (PubChem CID 144818909) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-hydroxy-3a-methyl-5-[(4-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-hydroxy-3a-methyl-5-[(4-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
PubChem CID144818909
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name2-[(3aS,6aR)-5-hydroxy-3a-methyl-5-[(4-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone
SMILESCc1ccc(CC2(O)C[C@H]3CN(CC(=O)c4ccc(O)cc4)C[C@@]3(C)C2)cc1
InChIInChI=1S/C24H29NO3/c1-17-3-5-18(6-4-17)11-24(28)12-20-13-25(16-23(20,2)15-24)14-22(27)19-7-9-21(26)10-8-19/h3-10,20,26,28H,11-16H2,1-2H3/t20-,23+,24?/m0/s1
InChIKeyMMZHBYYYWQEZCX-NKCAITPYSA-N
XLogP3.59
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-hydroxy-3a-methyl-5-[(4-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[(3aS,6aR)-5-hydroxy-3a-methyl-5-[(4-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone (CID 144818909) is 2-[(3aS,6aR)-5-hydroxy-3a-methyl-5-[(4-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[(3aS,6aR)-5-hydroxy-3a-methyl-5-[(4-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[(3aS,6aR)-5-hydroxy-3a-methyl-5-[(4-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is Cc1ccc(CC2(O)C[C@H]3CN(CC(=O)c4ccc(O)cc4)C[C@@]3(C)C2)cc1.
What is the InChIKey of 2-[(3aS,6aR)-5-hydroxy-3a-methyl-5-[(4-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
The InChIKey is MMZHBYYYWQEZCX-NKCAITPYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-17-3-5-18(6-4-17)11-24(28)12-20-13-25(16-23(20,2)15-24)14-22(27)19-7-9-21(26)10-8-19/h3-10,20,26,28H,11-16H2,1-2H3/t20-,23+,24?/m0/s1.
What are the key properties of 2-[(3aS,6aR)-5-hydroxy-3a-methyl-5-[(4-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone?
2-[(3aS,6aR)-5-hydroxy-3a-methyl-5-[(4-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone has a molecular weight of 379.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-hydroxy-3a-methyl-5-[(4-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 144818909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).