2-[4-[[4-(1-adamantyl)-2-chlorophenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid

C27H32ClN3O2 — CID 155133582

IUPAC2-[4-[[4-(1-adamantyl)-2-chlorophenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(Cc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)CC1
InChIInChI=1S/C27H32ClN3O2/c28-24-13-22(27-14-18-10-19(15-27)12-20(11-18)16-27)4-3-21(24)17-30-6-8-31(9-7-30)25-23(26(32)33)2-1-5-29-25/h1-5,13,18-20H,6-12,14-17H2,(H,32,33)
InChIKeyMQKPFBWILYVANH-UHFFFAOYSA-N
MW466.03 g/mol
LogP5.22
Rot. Bonds5

About 2-[4-[[4-(1-adamantyl)-2-chlorophenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid

2-[4-[[4-(1-adamantyl)-2-chlorophenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid (PubChem CID 155133582) has the molecular formula C27H32ClN3O2 and a molecular weight of 466.03 g/mol. Its IUPAC name is 2-[4-[[4-(1-adamantyl)-2-chlorophenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[4-(1-adamantyl)-2-chlorophenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
PubChem CID155133582
Molecular FormulaC27H32ClN3O2
Molecular Weight466.03 g/mol
Exact Mass465.22
IUPAC Name2-[4-[[4-(1-adamantyl)-2-chlorophenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCN(Cc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)CC1
InChIInChI=1S/C27H32ClN3O2/c28-24-13-22(27-14-18-10-19(15-27)12-20(11-18)16-27)4-3-21(24)17-30-6-8-31(9-7-30)25-23(26(32)33)2-1-5-29-25/h1-5,13,18-20H,6-12,14-17H2,(H,32,33)
InChIKeyMQKPFBWILYVANH-UHFFFAOYSA-N
XLogP5.22
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.03
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(1-adamantyl)-2-chlorophenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[[4-(1-adamantyl)-2-chlorophenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid (CID 155133582) is 2-[4-[[4-(1-adamantyl)-2-chlorophenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[[4-(1-adamantyl)-2-chlorophenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[[4-(1-adamantyl)-2-chlorophenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1N1CCN(Cc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)CC1.
What is the InChIKey of 2-[4-[[4-(1-adamantyl)-2-chlorophenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is MQKPFBWILYVANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O2/c28-24-13-22(27-14-18-10-19(15-27)12-20(11-18)16-27)4-3-21(24)17-30-6-8-31(9-7-30)25-23(26(32)33)2-1-5-29-25/h1-5,13,18-20H,6-12,14-17H2,(H,32,33).
What are the key properties of 2-[4-[[4-(1-adamantyl)-2-chlorophenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid?
2-[4-[[4-(1-adamantyl)-2-chlorophenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 466.03 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(1-adamantyl)-2-chlorophenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 155133582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).