2-benzyl-7-hydroxy-7-(4-methoxyphenyl)-4-thiophen-3-yl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid

C27H29NO4S — CID 56998088

IUPAC2-benzyl-7-hydroxy-7-(4-methoxyphenyl)-4-thiophen-3-yl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid
SMILESCOc1ccc(C2(O)CCC(c3ccsc3)C3(C(=O)O)CN(Cc4ccccc4)CC23)cc1
InChIInChI=1S/C27H29NO4S/c1-32-22-9-7-21(8-10-22)27(31)13-11-23(20-12-14-33-17-20)26(25(29)30)18-28(16-24(26)27)15-19-5-3-2-4-6-19/h2-10,12,14,17,23-24,31H,11,13,15-16,18H2,1H3,(H,29,30)
InChIKeyUKLUDAFNPDMDDL-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.72
Rot. Bonds6

About 2-benzyl-7-hydroxy-7-(4-methoxyphenyl)-4-thiophen-3-yl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid

2-benzyl-7-hydroxy-7-(4-methoxyphenyl)-4-thiophen-3-yl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid (PubChem CID 56998088) has the molecular formula C27H29NO4S and a molecular weight of 463.60 g/mol. Its IUPAC name is 2-benzyl-7-hydroxy-7-(4-methoxyphenyl)-4-thiophen-3-yl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-7-hydroxy-7-(4-methoxyphenyl)-4-thiophen-3-yl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid
PubChem CID56998088
Molecular FormulaC27H29NO4S
Molecular Weight463.60 g/mol
Exact Mass463.18
IUPAC Name2-benzyl-7-hydroxy-7-(4-methoxyphenyl)-4-thiophen-3-yl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid
SMILESCOc1ccc(C2(O)CCC(c3ccsc3)C3(C(=O)O)CN(Cc4ccccc4)CC23)cc1
InChIInChI=1S/C27H29NO4S/c1-32-22-9-7-21(8-10-22)27(31)13-11-23(20-12-14-33-17-20)26(25(29)30)18-28(16-24(26)27)15-19-5-3-2-4-6-19/h2-10,12,14,17,23-24,31H,11,13,15-16,18H2,1H3,(H,29,30)
InChIKeyUKLUDAFNPDMDDL-UHFFFAOYSA-N
XLogP4.72
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-benzyl-7-hydroxy-7-(4-methoxyphenyl)-4-thiophen-3-yl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 11-benzyl-1-(4-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
CID 139890037
(3R)-1-benzyl-3-(4-methoxyphenyl)piperidin-3-ol
CID 92976626
methyl 11-benzyl-1-(3-chlorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
CID 139890055
2-benzyl-7-hydrazinylidene-4-(2-methoxyphenyl)-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid
CID 57265870
(1R,5S)-8-benzyl-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 13091234
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
5-chloro-1-[(4-methoxyphenyl)methyl]-3,3-diphenylpiperidine
CID 102434786
1-[(3S,3aS,7aR)-5-[(4-methoxyphenyl)methyl]-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-2,2-dimethylpropan-1-one
CID 92551838
[1-benzyl-4-(4-methoxyphenyl)piperidin-4-yl]methanamine
CID 95504616
(3R,4R)-1-benzyl-4-(4-methoxyphenyl)piperidin-3-ol
CID 118207526
(4R)-2-[(4-methoxyphenyl)methyl]-2-azaspiro[4.5]decane-4-carboxylic acid
CID 51440155
N-(1-benzylpiperidin-4-yl)-4-methoxybenzamide
CID 799331

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-hydroxy-7-(4-methoxyphenyl)-4-thiophen-3-yl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid?
The IUPAC name of 2-benzyl-7-hydroxy-7-(4-methoxyphenyl)-4-thiophen-3-yl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid (CID 56998088) is 2-benzyl-7-hydroxy-7-(4-methoxyphenyl)-4-thiophen-3-yl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid.
What is the SMILES notation for 2-benzyl-7-hydroxy-7-(4-methoxyphenyl)-4-thiophen-3-yl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid?
The canonical SMILES for 2-benzyl-7-hydroxy-7-(4-methoxyphenyl)-4-thiophen-3-yl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid is COc1ccc(C2(O)CCC(c3ccsc3)C3(C(=O)O)CN(Cc4ccccc4)CC23)cc1.
What is the InChIKey of 2-benzyl-7-hydroxy-7-(4-methoxyphenyl)-4-thiophen-3-yl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid?
The InChIKey is UKLUDAFNPDMDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4S/c1-32-22-9-7-21(8-10-22)27(31)13-11-23(20-12-14-33-17-20)26(25(29)30)18-28(16-24(26)27)15-19-5-3-2-4-6-19/h2-10,12,14,17,23-24,31H,11,13,15-16,18H2,1H3,(H,29,30).
What are the key properties of 2-benzyl-7-hydroxy-7-(4-methoxyphenyl)-4-thiophen-3-yl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid?
2-benzyl-7-hydroxy-7-(4-methoxyphenyl)-4-thiophen-3-yl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid has a molecular weight of 463.60 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-hydroxy-7-(4-methoxyphenyl)-4-thiophen-3-yl-1,3,4,5,6,7a-hexahydroisoindole-3a-carboxylic acid is sourced from PubChem (CID 56998088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).