propyl 3-(3-cyanophenyl)-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoate

C21H24N2O4 — CID 54242109

IUPACpropyl 3-(3-cyanophenyl)-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoate
SMILESCCCOC(=O)CC(c1cccc(C#N)c1)n1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C21H24N2O4/c1-2-10-27-19(24)12-18(15-7-5-6-14(11-15)13-22)23-20(25)16-8-3-4-9-17(16)21(23)26/h5-7,11,18,25-26H,2-4,8-10,12H2,1H3
InChIKeyQQSMJDKABACVKV-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.58
Rot. Bonds6

About propyl 3-(3-cyanophenyl)-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoate

propyl 3-(3-cyanophenyl)-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoate (PubChem CID 54242109) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is propyl 3-(3-cyanophenyl)-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Namepropyl 3-(3-cyanophenyl)-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoate
PubChem CID54242109
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namepropyl 3-(3-cyanophenyl)-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoate
SMILESCCCOC(=O)CC(c1cccc(C#N)c1)n1c(O)c2c(c1O)CCCC2
InChIInChI=1S/C21H24N2O4/c1-2-10-27-19(24)12-18(15-7-5-6-14(11-15)13-22)23-20(25)16-8-3-4-9-17(16)21(23)26/h5-7,11,18,25-26H,2-4,8-10,12H2,1H3
InChIKeyQQSMJDKABACVKV-UHFFFAOYSA-N
XLogP3.58
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanamide
CID 53664277
3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-phenylpropanoic acid
CID 54207060
2-(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-phenylpropanoic acid
CID 54559332
Methyl 4-[1-[4-(1,3-dihydroxyisoindol-2-yl)butyl]piperidin-4-yl]butanoate
CID 90715803
Ethyl 4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 91036766
ethyl (2R)-4-(2,5-dihydroxypyrrol-1-yl)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 91315001
Methyl 2-amino-3-[4-(5-cyano-1,3-dihydroxyisoindol-2-yl)phenyl]propanoate
CID 141008580
(2R)-3-(1,3-dihydroxyisoindol-2-yl)-2-(4-methylphenyl)propanoic acid
CID 156476523
4-(1,3-Dihydroxyisoindol-2-yl)-2-methyl-5-phenylpentanoic acid
CID 170555687

Frequently Asked Questions

What is the IUPAC name of propyl 3-(3-cyanophenyl)-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoate?
The IUPAC name of propyl 3-(3-cyanophenyl)-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoate (CID 54242109) is propyl 3-(3-cyanophenyl)-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoate.
What is the SMILES notation for propyl 3-(3-cyanophenyl)-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoate?
The canonical SMILES for propyl 3-(3-cyanophenyl)-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoate is CCCOC(=O)CC(c1cccc(C#N)c1)n1c(O)c2c(c1O)CCCC2.
What is the InChIKey of propyl 3-(3-cyanophenyl)-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoate?
The InChIKey is QQSMJDKABACVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-2-10-27-19(24)12-18(15-7-5-6-14(11-15)13-22)23-20(25)16-8-3-4-9-17(16)21(23)26/h5-7,11,18,25-26H,2-4,8-10,12H2,1H3.
What are the key properties of propyl 3-(3-cyanophenyl)-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoate?
propyl 3-(3-cyanophenyl)-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoate has a molecular weight of 368.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(3-cyanophenyl)-3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 54242109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).