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

C43H50KN5O8 — CID 159497696

IUPACpotassium;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
SMILESO=C(C1CCN(Cc2ccc([C@H]3COc4cccnc4O3)cc2)CC1)N1CC(O)C1.O=C(O)C1CCN(Cc2ccc([C@H]3COc4cccnc4O3)cc2)CC1.[H-].[K+]
InChIInChI=1S/C23H27N3O4.C20H22N2O4.K.H/c27-19-13-26(14-19)23(28)18-7-10-25(11-8-18)12-16-3-5-17(6-4-16)21-15-29-20-2-1-9-24-22(20)30-21;23-20(24)16-7-10-22(11-8-16)12-14-3-5-15(6-4-14)18-13-25-17-2-1-9-21-19(17)26-18;;/h1-6,9,18-19,21,27H,7-8,10-15H2;1-6,9,16,18H,7-8,10-13H2,(H,23,24);;/q;;+1;-1/t21-;18-;;/m11../s1
InChIKeyZJTFBJCWQQNNFA-MOMUAKDNSA-N
MW804.00 g/mol
LogP2.02
Rot. Bonds8

About 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

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 (PubChem CID 159497696) has the molecular formula C43H50KN5O8 and a molecular weight of 804.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepotassium;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
PubChem CID159497696
Molecular FormulaC43H50KN5O8
Molecular Weight804.00 g/mol
Exact Mass803.33
IUPAC Namepotassium;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
SMILESO=C(C1CCN(Cc2ccc([C@H]3COc4cccnc4O3)cc2)CC1)N1CC(O)C1.O=C(O)C1CCN(Cc2ccc([C@H]3COc4cccnc4O3)cc2)CC1.[H-].[K+]
InChIInChI=1S/C23H27N3O4.C20H22N2O4.K.H/c27-19-13-26(14-19)23(28)18-7-10-25(11-8-18)12-16-3-5-17(6-4-16)21-15-29-20-2-1-9-24-22(20)30-21;23-20(24)16-7-10-22(11-8-16)12-14-3-5-15(6-4-14)18-13-25-17-2-1-9-21-19(17)26-18;;/h1-6,9,18-19,21,27H,7-8,10-15H2;1-6,9,16,18H,7-8,10-13H2,(H,23,24);;/q;;+1;-1/t21-;18-;;/m11../s1
InChIKeyZJTFBJCWQQNNFA-MOMUAKDNSA-N
XLogP2.02
TPSA147.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.00
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C1CCN(Cc2ccc([C@H]3COc4cccnc4O3)cc2)CC1)N1CC(O)C1.O=C(O)C1CCN(Cc2ccc([C@H]3COc4cccnc4O3)cc2)CC1.[H-].[K+].
What is the InChIKey of 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?
The InChIKey is ZJTFBJCWQQNNFA-MOMUAKDNSA-N. The full InChI is InChI=1S/C23H27N3O4.C20H22N2O4.K.H/c27-19-13-26(14-19)23(28)18-7-10-25(11-8-18)12-16-3-5-17(6-4-16)21-15-29-20-2-1-9-24-22(20)30-21;23-20(24)16-7-10-22(11-8-16)12-14-3-5-15(6-4-14)18-13-25-17-2-1-9-21-19(17)26-18;;/h1-6,9,18-19,21,27H,7-8,10-15H2;1-6,9,16,18H,7-8,10-13H2,(H,23,24);;/q;;+1;-1/t21-;18-;;/m11../s1.
What are the key properties of 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?
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 has a molecular weight of 804.00 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159497696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).