methyl-[4-[4-[6-(morpholin-4-ylmethyl)-5H-cyclopenta[c]pyridin-1-yl]phenoxy]piperidin-1-yl]borinic acid

C25H32BN3O3 — CID 157087652

IUPACmethyl-[4-[4-[6-(morpholin-4-ylmethyl)-5H-cyclopenta[c]pyridin-1-yl]phenoxy]piperidin-1-yl]borinic acid
SMILESCB(O)N1CCC(Oc2ccc(-c3nccc4c3C=C(CN3CCOCC3)C4)cc2)CC1
InChIInChI=1S/C25H32BN3O3/c1-26(30)29-10-7-23(8-11-29)32-22-4-2-20(3-5-22)25-24-17-19(16-21(24)6-9-27-25)18-28-12-14-31-15-13-28/h2-6,9,17,23,30H,7-8,10-16,18H2,1H3
InChIKeyUMXCVNAITPSGIX-UHFFFAOYSA-N
MW433.36 g/mol
LogP2.97
Rot. Bonds6

About methyl-[4-[4-[6-(morpholin-4-ylmethyl)-5H-cyclopenta[c]pyridin-1-yl]phenoxy]piperidin-1-yl]borinic acid

methyl-[4-[4-[6-(morpholin-4-ylmethyl)-5H-cyclopenta[c]pyridin-1-yl]phenoxy]piperidin-1-yl]borinic acid (PubChem CID 157087652) has the molecular formula C25H32BN3O3 and a molecular weight of 433.36 g/mol. Its IUPAC name is methyl-[4-[4-[6-(morpholin-4-ylmethyl)-5H-cyclopenta[c]pyridin-1-yl]phenoxy]piperidin-1-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[4-[4-[6-(morpholin-4-ylmethyl)-5H-cyclopenta[c]pyridin-1-yl]phenoxy]piperidin-1-yl]borinic acid
PubChem CID157087652
Molecular FormulaC25H32BN3O3
Molecular Weight433.36 g/mol
Exact Mass433.25
IUPAC Namemethyl-[4-[4-[6-(morpholin-4-ylmethyl)-5H-cyclopenta[c]pyridin-1-yl]phenoxy]piperidin-1-yl]borinic acid
SMILESCB(O)N1CCC(Oc2ccc(-c3nccc4c3C=C(CN3CCOCC3)C4)cc2)CC1
InChIInChI=1S/C25H32BN3O3/c1-26(30)29-10-7-23(8-11-29)32-22-4-2-20(3-5-22)25-24-17-19(16-21(24)6-9-27-25)18-28-12-14-31-15-13-28/h2-6,9,17,23,30H,7-8,10-16,18H2,1H3
InChIKeyUMXCVNAITPSGIX-UHFFFAOYSA-N
XLogP2.97
TPSA58.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[[1-[4-(4-methylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]morpholine
CID 159056435
4-[4-[6-(morpholin-4-ylmethyl)-5H-cyclopenta[c]pyridin-1-yl]phenyl]-1,4-thiazinane 1,1-dioxide
CID 149356736
4-[[1-(3-piperazin-1-ylphenyl)-5H-cyclopenta[c]pyridin-6-yl]methyl]morpholine
CID 149303077
methyl-[4-[4-[2-(morpholin-4-ylmethyl)-1-phenylpyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidin-1-yl]borinic acid
CID 140763704
1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridine-6-carbaldehyde;1-[[1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-5H-cyclopenta[c]pyridin-6-yl]methyl]azetidin-3-ol
CID 160653052
methyl-[4-[5-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]borinic acid
CID 140763721
methyl-[4-[4-[(2,4,6-trifluorophenyl)methylamino]phenoxy]piperidin-1-yl]borinic acid
CID 58899801
4-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]pyridine
CID 90245740
ethyl 1-[4-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidine-4-carboxylate
CID 118152930
3-[4-(1-methylpiperidin-4-yl)oxyphenyl]-N-[(2-morpholin-4-ylphenyl)methyl]-1H-indazole-5-carboxamide
CID 86711000
5-[[4-(4-methylphenoxy)piperidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120898672
[4-[4-[C-(5-fluoro-2-pyridinyl)-N-methoxycarbonimidoyl]phenoxy]piperidin-1-yl]-methylborinic acid
CID 76696820

Frequently Asked Questions

What is the IUPAC name of methyl-[4-[4-[6-(morpholin-4-ylmethyl)-5H-cyclopenta[c]pyridin-1-yl]phenoxy]piperidin-1-yl]borinic acid?
The IUPAC name of methyl-[4-[4-[6-(morpholin-4-ylmethyl)-5H-cyclopenta[c]pyridin-1-yl]phenoxy]piperidin-1-yl]borinic acid (CID 157087652) is methyl-[4-[4-[6-(morpholin-4-ylmethyl)-5H-cyclopenta[c]pyridin-1-yl]phenoxy]piperidin-1-yl]borinic acid.
What is the SMILES notation for methyl-[4-[4-[6-(morpholin-4-ylmethyl)-5H-cyclopenta[c]pyridin-1-yl]phenoxy]piperidin-1-yl]borinic acid?
The canonical SMILES for methyl-[4-[4-[6-(morpholin-4-ylmethyl)-5H-cyclopenta[c]pyridin-1-yl]phenoxy]piperidin-1-yl]borinic acid is CB(O)N1CCC(Oc2ccc(-c3nccc4c3C=C(CN3CCOCC3)C4)cc2)CC1.
What is the InChIKey of methyl-[4-[4-[6-(morpholin-4-ylmethyl)-5H-cyclopenta[c]pyridin-1-yl]phenoxy]piperidin-1-yl]borinic acid?
The InChIKey is UMXCVNAITPSGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BN3O3/c1-26(30)29-10-7-23(8-11-29)32-22-4-2-20(3-5-22)25-24-17-19(16-21(24)6-9-27-25)18-28-12-14-31-15-13-28/h2-6,9,17,23,30H,7-8,10-16,18H2,1H3.
What are the key properties of methyl-[4-[4-[6-(morpholin-4-ylmethyl)-5H-cyclopenta[c]pyridin-1-yl]phenoxy]piperidin-1-yl]borinic acid?
methyl-[4-[4-[6-(morpholin-4-ylmethyl)-5H-cyclopenta[c]pyridin-1-yl]phenoxy]piperidin-1-yl]borinic acid has a molecular weight of 433.36 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[4-[6-(morpholin-4-ylmethyl)-5H-cyclopenta[c]pyridin-1-yl]phenoxy]piperidin-1-yl]borinic acid is sourced from PubChem (CID 157087652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).