2-[1-hydroxy-4-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]cyclohexyl]acetic acid

C20H29N3O4 — CID 70190836

IUPAC2-[1-hydroxy-4-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(O)CCC(CCC(=O)N2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C20H29N3O4/c24-18(2-1-16-3-7-20(27,8-4-16)15-19(25)26)23-13-11-22(12-14-23)17-5-9-21-10-6-17/h5-6,9-10,16,27H,1-4,7-8,11-15H2,(H,25,26)
InChIKeyWFBYIMAVUGXGKO-UHFFFAOYSA-N
MW375.47 g/mol
LogP1.91
Rot. Bonds6

About 2-[1-hydroxy-4-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]cyclohexyl]acetic acid

2-[1-hydroxy-4-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]cyclohexyl]acetic acid (PubChem CID 70190836) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[1-hydroxy-4-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-hydroxy-4-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]cyclohexyl]acetic acid
PubChem CID70190836
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Name2-[1-hydroxy-4-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(O)CCC(CCC(=O)N2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C20H29N3O4/c24-18(2-1-16-3-7-20(27,8-4-16)15-19(25)26)23-13-11-22(12-14-23)17-5-9-21-10-6-17/h5-6,9-10,16,27H,1-4,7-8,11-15H2,(H,25,26)
InChIKeyWFBYIMAVUGXGKO-UHFFFAOYSA-N
XLogP1.91
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-hydroxy-4-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

5-oxo-5-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid
CID 134069474
3-amino-1-(4-pyridin-4-ylpiperazin-1-yl)propan-1-one
CID 22945719
3-(oxan-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 84577370
2-[1-[3-(4-pyridin-4-ylpiperazin-1-yl)propanoyl]piperidin-4-yl]acetic acid
CID 21462820
3-cyclohexyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 898320
2-[1-hydroxy-4-[4-[2-(pyridin-4-ylamino)ethyl]piperidin-1-yl]cyclohexyl]acetic acid
CID 70340119
2-(1-hydroxycyclopentyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 111430178
1-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-phenylurea
CID 42767183
3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 42101690
1-[4-[(2S)-2-amino-3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]piperidin-1-yl]pentan-1-one
CID 129086287
cyclopropyl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 110868344
4-cyclopropyl-4-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]imidazolidin-2-one
CID 137468221

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-4-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-hydroxy-4-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]cyclohexyl]acetic acid (CID 70190836) is 2-[1-hydroxy-4-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-hydroxy-4-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-hydroxy-4-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]cyclohexyl]acetic acid is O=C(O)CC1(O)CCC(CCC(=O)N2CCN(c3ccncc3)CC2)CC1.
What is the InChIKey of 2-[1-hydroxy-4-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]cyclohexyl]acetic acid?
The InChIKey is WFBYIMAVUGXGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c24-18(2-1-16-3-7-20(27,8-4-16)15-19(25)26)23-13-11-22(12-14-23)17-5-9-21-10-6-17/h5-6,9-10,16,27H,1-4,7-8,11-15H2,(H,25,26).
What are the key properties of 2-[1-hydroxy-4-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]cyclohexyl]acetic acid?
2-[1-hydroxy-4-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]cyclohexyl]acetic acid has a molecular weight of 375.47 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-4-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]cyclohexyl]acetic acid is sourced from PubChem (CID 70190836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).