[3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)propanoate

C27H34N2O4 — CID 144656668

IUPAC[3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)propanoate
SMILESCC1CC(C#N)N(C(=O)CC23CC4CC(C2)CC(OC(=O)CCc2ccc(O)cc2)(C4)C3)C1
InChIInChI=1S/C27H34N2O4/c1-18-8-22(15-28)29(16-18)24(31)14-26-10-20-9-21(11-26)13-27(12-20,17-26)33-25(32)7-4-19-2-5-23(30)6-3-19/h2-3,5-6,18,20-22,30H,4,7-14,16-17H2,1H3
InChIKeySQQVUOVALBMQLY-UHFFFAOYSA-N
MW450.58 g/mol
LogP4.36
Rot. Bonds6

About [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)propanoate

[3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)propanoate (PubChem CID 144656668) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)propanoate
PubChem CID144656668
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name[3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)propanoate
SMILESCC1CC(C#N)N(C(=O)CC23CC4CC(C2)CC(OC(=O)CCc2ccc(O)cc2)(C4)C3)C1
InChIInChI=1S/C27H34N2O4/c1-18-8-22(15-28)29(16-18)24(31)14-26-10-20-9-21(11-26)13-27(12-20,17-26)33-25(32)7-4-19-2-5-23(30)6-3-19/h2-3,5-6,18,20-22,30H,4,7-14,16-17H2,1H3
InChIKeySQQVUOVALBMQLY-UHFFFAOYSA-N
XLogP4.36
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)propanoate?
The IUPAC name of [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)propanoate (CID 144656668) is [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)propanoate is CC1CC(C#N)N(C(=O)CC23CC4CC(C2)CC(OC(=O)CCc2ccc(O)cc2)(C4)C3)C1.
What is the InChIKey of [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)propanoate?
The InChIKey is SQQVUOVALBMQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-18-8-22(15-28)29(16-18)24(31)14-26-10-20-9-21(11-26)13-27(12-20,17-26)33-25(32)7-4-19-2-5-23(30)6-3-19/h2-3,5-6,18,20-22,30H,4,7-14,16-17H2,1H3.
What are the key properties of [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)propanoate?
[3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)propanoate has a molecular weight of 450.58 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-1-adamantyl] 3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 144656668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).