1-[3-[4-[2-amino-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-2-pyridinyl]phenyl]cyclohexane-1-carboxylic acid;hydrochloride

C27H29ClN2O5 — CID 175419910

IUPAC1-[3-[4-[2-amino-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-2-pyridinyl]phenyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCOc1cc(C(C(N)=O)c2ccnc(-c3cccc(C4(C(=O)O)CCCCC4)c3)c2)ccc1O.Cl
InChIInChI=1S/C27H28N2O5.ClH/c1-34-23-16-18(8-9-22(23)30)24(25(28)31)19-10-13-29-21(15-19)17-6-5-7-20(14-17)27(26(32)33)11-3-2-4-12-27;/h5-10,13-16,24,30H,2-4,11-12H2,1H3,(H2,28,31)(H,32,33);1H
InChIKeyBDENAGQRHWIHAB-UHFFFAOYSA-N
MW496.99 g/mol
LogP4.79
Rot. Bonds7

About 1-[3-[4-[2-amino-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-2-pyridinyl]phenyl]cyclohexane-1-carboxylic acid;hydrochloride

1-[3-[4-[2-amino-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-2-pyridinyl]phenyl]cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 175419910) has the molecular formula C27H29ClN2O5 and a molecular weight of 496.99 g/mol. Its IUPAC name is 1-[3-[4-[2-amino-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-2-pyridinyl]phenyl]cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[3-[4-[2-amino-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-2-pyridinyl]phenyl]cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID175419910
Molecular FormulaC27H29ClN2O5
Molecular Weight496.99 g/mol
Exact Mass496.18
IUPAC Name1-[3-[4-[2-amino-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-2-pyridinyl]phenyl]cyclohexane-1-carboxylic acid;hydrochloride
SMILESCOc1cc(C(C(N)=O)c2ccnc(-c3cccc(C4(C(=O)O)CCCCC4)c3)c2)ccc1O.Cl
InChIInChI=1S/C27H28N2O5.ClH/c1-34-23-16-18(8-9-22(23)30)24(25(28)31)19-10-13-29-21(15-19)17-6-5-7-20(14-17)27(26(32)33)11-3-2-4-12-27;/h5-10,13-16,24,30H,2-4,11-12H2,1H3,(H2,28,31)(H,32,33);1H
InChIKeyBDENAGQRHWIHAB-UHFFFAOYSA-N
XLogP4.79
TPSA122.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.99
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-amino-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-2-pyridinyl]phenyl]cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of 1-[3-[4-[2-amino-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-2-pyridinyl]phenyl]cyclohexane-1-carboxylic acid;hydrochloride (CID 175419910) is 1-[3-[4-[2-amino-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-2-pyridinyl]phenyl]cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[3-[4-[2-amino-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-2-pyridinyl]phenyl]cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[3-[4-[2-amino-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-2-pyridinyl]phenyl]cyclohexane-1-carboxylic acid;hydrochloride is COc1cc(C(C(N)=O)c2ccnc(-c3cccc(C4(C(=O)O)CCCCC4)c3)c2)ccc1O.Cl.
What is the InChIKey of 1-[3-[4-[2-amino-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-2-pyridinyl]phenyl]cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is BDENAGQRHWIHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5.ClH/c1-34-23-16-18(8-9-22(23)30)24(25(28)31)19-10-13-29-21(15-19)17-6-5-7-20(14-17)27(26(32)33)11-3-2-4-12-27;/h5-10,13-16,24,30H,2-4,11-12H2,1H3,(H2,28,31)(H,32,33);1H.
What are the key properties of 1-[3-[4-[2-amino-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-2-pyridinyl]phenyl]cyclohexane-1-carboxylic acid;hydrochloride?
1-[3-[4-[2-amino-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-2-pyridinyl]phenyl]cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 496.99 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-amino-1-(4-hydroxy-3-methoxyphenyl)-2-oxoethyl]-2-pyridinyl]phenyl]cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 175419910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).