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

C26H26N2O4 — CID 66546574

IUPAC4-[1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCN(Cc3ccc([C@H]4COc5cccnc5O4)cc3)CC2)cc1
InChIInChI=1S/C26H26N2O4/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/h1-10,13,20,24H,11-12,14-17H2,(H,29,30)/t24-/m1/s1
InChIKeyQBKMHUZIIFEQEP-XMMPIXPASA-N
MW430.50 g/mol
LogP4.67
Rot. Bonds5

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

4-[1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]benzoic acid (PubChem CID 66546574) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-[1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]benzoic acid
PubChem CID66546574
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name4-[1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(C2CCN(Cc3ccc([C@H]4COc5cccnc5O4)cc3)CC2)cc1
InChIInChI=1S/C26H26N2O4/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/h1-10,13,20,24H,11-12,14-17H2,(H,29,30)/t24-/m1/s1
InChIKeyQBKMHUZIIFEQEP-XMMPIXPASA-N
XLogP4.67
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 4-[1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]benzoic acid (CID 66546574) is 4-[1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]benzoic acid is O=C(O)c1ccc(C2CCN(Cc3ccc([C@H]4COc5cccnc5O4)cc3)CC2)cc1.
What is the InChIKey of 4-[1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]benzoic acid?
The InChIKey is QBKMHUZIIFEQEP-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26N2O4/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/h1-10,13,20,24H,11-12,14-17H2,(H,29,30)/t24-/m1/s1.
What are the key properties of 4-[1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]benzoic acid?
4-[1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]benzoic acid has a molecular weight of 430.50 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 66546574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).