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

C23H28BN5O2 — CID 140763721

IUPACmethyl-[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
SMILESCB(O)N1CC=C(c2ccc(-c3nccc4[nH]c(CN5CCOCC5)cc34)cn2)CC1
InChIInChI=1S/C23H28BN5O2/c1-24(30)29-8-5-17(6-9-29)21-3-2-18(15-26-21)23-20-14-19(27-22(20)4-7-25-23)16-28-10-12-31-13-11-28/h2-5,7,14-15,27,30H,6,8-13,16H2,1H3
InChIKeyXJIHIGOPCRXJNN-UHFFFAOYSA-N
MW417.32 g/mol
LogP2.66
Rot. Bonds5

About 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

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 (PubChem CID 140763721) has the molecular formula C23H28BN5O2 and a molecular weight of 417.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl-[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
PubChem CID140763721
Molecular FormulaC23H28BN5O2
Molecular Weight417.32 g/mol
Exact Mass417.23
IUPAC Namemethyl-[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
SMILESCB(O)N1CC=C(c2ccc(-c3nccc4[nH]c(CN5CCOCC5)cc34)cn2)CC1
InChIInChI=1S/C23H28BN5O2/c1-24(30)29-8-5-17(6-9-29)21-3-2-18(15-26-21)23-20-14-19(27-22(20)4-7-25-23)16-28-10-12-31-13-11-28/h2-5,7,14-15,27,30H,6,8-13,16H2,1H3
InChIKeyXJIHIGOPCRXJNN-UHFFFAOYSA-N
XLogP2.66
TPSA77.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.32
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-[[4-(4-imidazolidin-1-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]methyl]morpholine
CID 123807409
ethyl 1-[4-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidine-4-carboxylate
CID 118152930
4-[(4-bromo-1H-pyrrolo[2,3-b]pyridin-2-yl)methyl]morpholine
CID 138491339
4-[[4-[4-(4-ethylpiperazin-1-yl)phenyl]-6-methyl-1H-pyrrolo[3,2-c]pyridin-2-yl]methyl]morpholine
CID 118152604
methyl-[4-[4-[2-(morpholin-4-ylmethyl)-1-phenylpyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidin-1-yl]borinic acid
CID 140763704
methyl-[4-[4-[6-(morpholin-4-ylmethyl)-5H-cyclopenta[c]pyridin-1-yl]phenoxy]piperidin-1-yl]borinic acid
CID 157087652
5-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(morpholin-4-ylmethyl)benzonitrile
CID 158814530
4-[(4-chloro-6-propan-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)methyl]morpholine
CID 144861420
4-[(2R)-2-[4-(2-methyl-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]morpholine
CID 97128541
4-[[2-(5-pyrazin-2-yl-1H-indazol-3-yl)-1H-indol-5-yl]methyl]morpholine
CID 170984757
5-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]pyrazin-2-amine
CID 139409374
4-[[5-[3-(1-ethyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]thiophen-2-yl]methyl]morpholine
CID 122602870

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CB(O)N1CC=C(c2ccc(-c3nccc4[nH]c(CN5CCOCC5)cc34)cn2)CC1.
What is the InChIKey of 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?
The InChIKey is XJIHIGOPCRXJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BN5O2/c1-24(30)29-8-5-17(6-9-29)21-3-2-18(15-26-21)23-20-14-19(27-22(20)4-7-25-23)16-28-10-12-31-13-11-28/h2-5,7,14-15,27,30H,6,8-13,16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 417.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140763721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).