methyl-[4-[4-[2-(morpholin-4-ylmethyl)-1-phenylpyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidin-1-yl]borinic acid

C30H35BN4O2 — CID 140763704

IUPACmethyl-[4-[4-[2-(morpholin-4-ylmethyl)-1-phenylpyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidin-1-yl]borinic acid
SMILESCB(O)N1CCC(c2ccc(-c3nccc4c3cc(CN3CCOCC3)n4-c3ccccc3)cc2)CC1
InChIInChI=1S/C30H35BN4O2/c1-31(36)34-15-12-24(13-16-34)23-7-9-25(10-8-23)30-28-21-27(22-33-17-19-37-20-18-33)35(29(28)11-14-32-30)26-5-3-2-4-6-26/h2-11,14,21,24,36H,12-13,15-20,22H2,1H3
InChIKeyQLALVMGUPNIXQW-UHFFFAOYSA-N
MW494.45 g/mol
LogP4.81
Rot. Bonds6

About methyl-[4-[4-[2-(morpholin-4-ylmethyl)-1-phenylpyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidin-1-yl]borinic acid

methyl-[4-[4-[2-(morpholin-4-ylmethyl)-1-phenylpyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidin-1-yl]borinic acid (PubChem CID 140763704) has the molecular formula C30H35BN4O2 and a molecular weight of 494.45 g/mol. Its IUPAC name is methyl-[4-[4-[2-(morpholin-4-ylmethyl)-1-phenylpyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidin-1-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[4-[4-[2-(morpholin-4-ylmethyl)-1-phenylpyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidin-1-yl]borinic acid
PubChem CID140763704
Molecular FormulaC30H35BN4O2
Molecular Weight494.45 g/mol
Exact Mass494.29
IUPAC Namemethyl-[4-[4-[2-(morpholin-4-ylmethyl)-1-phenylpyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidin-1-yl]borinic acid
SMILESCB(O)N1CCC(c2ccc(-c3nccc4c3cc(CN3CCOCC3)n4-c3ccccc3)cc2)CC1
InChIInChI=1S/C30H35BN4O2/c1-31(36)34-15-12-24(13-16-34)23-7-9-25(10-8-23)30-28-21-27(22-33-17-19-37-20-18-33)35(29(28)11-14-32-30)26-5-3-2-4-6-26/h2-11,14,21,24,36H,12-13,15-20,22H2,1H3
InChIKeyQLALVMGUPNIXQW-UHFFFAOYSA-N
XLogP4.81
TPSA53.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 54.81
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-methyl-5-[(4-phenylpiperidin-1-yl)methyl]pyrrol-2-yl]methyl]morpholine
CID 11581161
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
ethyl 1-[4-[2-(morpholin-4-ylmethyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidine-4-carboxylate
CID 118152930
3-cyclopropyl-6-[6-cyclopropyl-9-[3-[3-cyclopropyl-6-(6-cyclopropyl-9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 159486702
2-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyridine
CID 19863538
4-isoquinolin-1-yl-N-(2-morpholin-4-ylethyl)benzamide
CID 57383478
7-(1-methylpiperidin-4-yl)-N-(2-morpholin-4-ylethyl)-2-phenylquinazolin-4-amine
CID 25204115
3-[2-[4-(4-carbazol-9-ylphenyl)-2-pyridinyl]-4-pyridinyl]-9-phenylcarbazole
CID 130326868
3-(1-dibenzofuran-1-ylimidazol-2-yl)-9-phenylcarbazole
CID 58947252
4-[[4-(4-imidazolidin-1-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]methyl]morpholine
CID 123807409
4-[(5-methylpyrido[4,3-b]indol-3-yl)methyl]morpholine
CID 13316106
9-benzyl-1-phenyl-6-(9-phenyl-3,4-dihydrocarbazol-3-yl)pyrido[3,4-b]indole
CID 145327325

Frequently Asked Questions

What is the IUPAC name of methyl-[4-[4-[2-(morpholin-4-ylmethyl)-1-phenylpyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidin-1-yl]borinic acid?
The IUPAC name of methyl-[4-[4-[2-(morpholin-4-ylmethyl)-1-phenylpyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidin-1-yl]borinic acid (CID 140763704) is methyl-[4-[4-[2-(morpholin-4-ylmethyl)-1-phenylpyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidin-1-yl]borinic acid.
What is the SMILES notation for methyl-[4-[4-[2-(morpholin-4-ylmethyl)-1-phenylpyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidin-1-yl]borinic acid?
The canonical SMILES for methyl-[4-[4-[2-(morpholin-4-ylmethyl)-1-phenylpyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidin-1-yl]borinic acid is CB(O)N1CCC(c2ccc(-c3nccc4c3cc(CN3CCOCC3)n4-c3ccccc3)cc2)CC1.
What is the InChIKey of methyl-[4-[4-[2-(morpholin-4-ylmethyl)-1-phenylpyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidin-1-yl]borinic acid?
The InChIKey is QLALVMGUPNIXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BN4O2/c1-31(36)34-15-12-24(13-16-34)23-7-9-25(10-8-23)30-28-21-27(22-33-17-19-37-20-18-33)35(29(28)11-14-32-30)26-5-3-2-4-6-26/h2-11,14,21,24,36H,12-13,15-20,22H2,1H3.
What are the key properties of methyl-[4-[4-[2-(morpholin-4-ylmethyl)-1-phenylpyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidin-1-yl]borinic acid?
methyl-[4-[4-[2-(morpholin-4-ylmethyl)-1-phenylpyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidin-1-yl]borinic acid has a molecular weight of 494.45 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[4-[2-(morpholin-4-ylmethyl)-1-phenylpyrrolo[3,2-c]pyridin-4-yl]phenyl]piperidin-1-yl]borinic acid is sourced from PubChem (CID 140763704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).