1-(cyclohexylmethyl)-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid

C30H41N3O3 — CID 67038068

IUPAC1-(cyclohexylmethyl)-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(C2CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)CCN1CC1CCCCC1
InChIInChI=1S/C30H41N3O3/c34-30(35)29-23-32(19-20-33(29)22-24-7-3-1-4-8-24)26-15-17-31(18-16-26)21-25-11-13-28(14-12-25)36-27-9-5-2-6-10-27/h2,5-6,9-14,24,26,29H,1,3-4,7-8,15-23H2,(H,34,35)
InChIKeyMYIGGDVHRDYTGV-UHFFFAOYSA-N
MW491.68 g/mol
LogP5.09
Rot. Bonds8

About 1-(cyclohexylmethyl)-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid

1-(cyclohexylmethyl)-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid (PubChem CID 67038068) has the molecular formula C30H41N3O3 and a molecular weight of 491.68 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid
PubChem CID67038068
Molecular FormulaC30H41N3O3
Molecular Weight491.68 g/mol
Exact Mass491.31
IUPAC Name1-(cyclohexylmethyl)-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(C2CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)CCN1CC1CCCCC1
InChIInChI=1S/C30H41N3O3/c34-30(35)29-23-32(19-20-33(29)22-24-7-3-1-4-8-24)26-15-17-31(18-16-26)21-25-11-13-28(14-12-25)36-27-9-5-2-6-10-27/h2,5-6,9-14,24,26,29H,1,3-4,7-8,15-23H2,(H,34,35)
InChIKeyMYIGGDVHRDYTGV-UHFFFAOYSA-N
XLogP5.09
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid?
The IUPAC name of 1-(cyclohexylmethyl)-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid (CID 67038068) is 1-(cyclohexylmethyl)-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-(cyclohexylmethyl)-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-(cyclohexylmethyl)-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid is O=C(O)C1CN(C2CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)CCN1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid?
The InChIKey is MYIGGDVHRDYTGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O3/c34-30(35)29-23-32(19-20-33(29)22-24-7-3-1-4-8-24)26-15-17-31(18-16-26)21-25-11-13-28(14-12-25)36-27-9-5-2-6-10-27/h2,5-6,9-14,24,26,29H,1,3-4,7-8,15-23H2,(H,34,35).
What are the key properties of 1-(cyclohexylmethyl)-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid?
1-(cyclohexylmethyl)-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid has a molecular weight of 491.68 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-4-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]piperazine-2-carboxylic acid is sourced from PubChem (CID 67038068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).