4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid

C26H32N2O4 — CID 78164760

IUPAC4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C2CCN(Cc3ccc(C4COc5cccnc5O4)cc3)CC2)CC1
InChIInChI=1S/C26H32N2O4/c29-26(30)22-9-7-19(8-10-22)20-11-14-28(15-12-20)16-18-3-5-21(6-4-18)24-17-31-23-2-1-13-27-25(23)32-24/h1-6,13,19-20,22,24H,7-12,14-17H2,(H,29,30)
InChIKeyWNTONAWVMATBNR-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.70
Rot. Bonds5

About 4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid

4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid (PubChem CID 78164760) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid
PubChem CID78164760
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C2CCN(Cc3ccc(C4COc5cccnc5O4)cc3)CC2)CC1
InChIInChI=1S/C26H32N2O4/c29-26(30)22-9-7-19(8-10-22)20-11-14-28(15-12-20)16-18-3-5-21(6-4-18)24-17-31-23-2-1-13-27-25(23)32-24/h1-6,13,19-20,22,24H,7-12,14-17H2,(H,29,30)
InChIKeyWNTONAWVMATBNR-UHFFFAOYSA-N
XLogP4.70
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

potassium;1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid;[1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-(3-hydroxyazetidin-1-yl)methanone;hydride
CID 159497696
4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazine-1-carboxamide
CID 78164220
potassium;1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one;1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid;hydride;methane
CID 157280220
1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 66547107
1-[2-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 71737477
1-[4-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-hydroxy-4-methylpentan-1-one
CID 157280221
3-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine
CID 77136917
8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 66547109
7-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
CID 71736855
N-[(1R,5R)-8-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 71735245
1-[(1S)-5-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxyethanone
CID 129107671
N-[3-[4-[[4-[6-[[4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazin-1-yl]methyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropyl]acetamide
CID 123345669

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid (CID 78164760) is 4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C2CCN(Cc3ccc(C4COc5cccnc5O4)cc3)CC2)CC1.
What is the InChIKey of 4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid?
The InChIKey is WNTONAWVMATBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c29-26(30)22-9-7-19(8-10-22)20-11-14-28(15-12-20)16-18-3-5-21(6-4-18)24-17-31-23-2-1-13-27-25(23)32-24/h1-6,13,19-20,22,24H,7-12,14-17H2,(H,29,30).
What are the key properties of 4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid?
4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid has a molecular weight of 436.55 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperidin-4-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 78164760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).