N-[1-[2-(5-hydroxybenzimidazol-1-yl)quinolin-8-yl]piperidin-4-yl]-methylboronamidic acid;molecular hydrogen

C22H26BN5O2 — CID 157233133

IUPACN-[1-[2-(5-hydroxybenzimidazol-1-yl)quinolin-8-yl]piperidin-4-yl]-methylboronamidic acid;molecular hydrogen
SMILESCB(O)NC1CCN(c2cccc3ccc(-n4cnc5cc(O)ccc54)nc23)CC1.[H][H]
InChIInChI=1S/C22H24BN5O2.H2/c1-23(30)26-16-9-11-27(12-10-16)20-4-2-3-15-5-8-21(25-22(15)20)28-14-24-18-13-17(29)6-7-19(18)28;/h2-8,13-14,16,26,29-30H,9-12H2,1H3;1H
InChIKeyAUIGHEKGMDYXCM-UHFFFAOYSA-N
MW403.30 g/mol
LogP3.19
Rot. Bonds4

About N-[1-[2-(5-hydroxybenzimidazol-1-yl)quinolin-8-yl]piperidin-4-yl]-methylboronamidic acid;molecular hydrogen

N-[1-[2-(5-hydroxybenzimidazol-1-yl)quinolin-8-yl]piperidin-4-yl]-methylboronamidic acid;molecular hydrogen (PubChem CID 157233133) has the molecular formula C22H26BN5O2 and a molecular weight of 403.30 g/mol. Its IUPAC name is N-[1-[2-(5-hydroxybenzimidazol-1-yl)quinolin-8-yl]piperidin-4-yl]-methylboronamidic acid;molecular hydrogen.

Molecular Properties

Compound NameN-[1-[2-(5-hydroxybenzimidazol-1-yl)quinolin-8-yl]piperidin-4-yl]-methylboronamidic acid;molecular hydrogen
PubChem CID157233133
Molecular FormulaC22H26BN5O2
Molecular Weight403.30 g/mol
Exact Mass403.22
IUPAC NameN-[1-[2-(5-hydroxybenzimidazol-1-yl)quinolin-8-yl]piperidin-4-yl]-methylboronamidic acid;molecular hydrogen
SMILESCB(O)NC1CCN(c2cccc3ccc(-n4cnc5cc(O)ccc54)nc23)CC1.[H][H]
InChIInChI=1S/C22H24BN5O2.H2/c1-23(30)26-16-9-11-27(12-10-16)20-4-2-3-15-5-8-21(25-22(15)20)28-14-24-18-13-17(29)6-7-19(18)28;/h2-8,13-14,16,26,29-30H,9-12H2,1H3;1H
InChIKeyAUIGHEKGMDYXCM-UHFFFAOYSA-N
XLogP3.19
TPSA86.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[8-(4-hydroxy-4-methylpiperidin-1-yl)quinolin-2-yl]benzimidazol-5-ol
CID 22227010
2-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]acetamide
CID 10162497
1-[2-[5-(cyclopropylmethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine
CID 10112406
1-[2-[5-(pyridin-2-ylmethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-ol
CID 151210296
3-amino-N-[1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-yl]-3-methylbutanamide
CID 10118652
1-[2-[5-[(3-methyloxetan-3-yl)methoxy]benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine;phosphoric acid
CID 73438364
1-[8-(2-azabicyclo[3.1.0]hexan-2-yl)quinoxalin-2-yl]benzimidazol-5-ol
CID 175422833
2-amino-1-[4-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperazin-1-yl]ethanone
CID 10276341
8-piperidin-1-yl-2-[5-(pyridin-3-ylmethoxy)benzimidazol-1-yl]quinoline
CID 141038235
4-amino-1-[2-(benzimidazol-1-yl)quinolin-8-yl]piperidin-2-one
CID 70928974
1-[2-(5-pyridin-3-ylbenzimidazol-1-yl)quinolin-8-yl]piperidin-3-amine
CID 141038248
2-[[1-[8-(4-amino-2-hydroxypiperidin-1-yl)quinolin-2-yl]benzimidazol-5-yl]oxymethyl]-2-methylpropane-1,3-diol
CID 11634317

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(5-hydroxybenzimidazol-1-yl)quinolin-8-yl]piperidin-4-yl]-methylboronamidic acid;molecular hydrogen?
The IUPAC name of N-[1-[2-(5-hydroxybenzimidazol-1-yl)quinolin-8-yl]piperidin-4-yl]-methylboronamidic acid;molecular hydrogen (CID 157233133) is N-[1-[2-(5-hydroxybenzimidazol-1-yl)quinolin-8-yl]piperidin-4-yl]-methylboronamidic acid;molecular hydrogen.
What is the SMILES notation for N-[1-[2-(5-hydroxybenzimidazol-1-yl)quinolin-8-yl]piperidin-4-yl]-methylboronamidic acid;molecular hydrogen?
The canonical SMILES for N-[1-[2-(5-hydroxybenzimidazol-1-yl)quinolin-8-yl]piperidin-4-yl]-methylboronamidic acid;molecular hydrogen is CB(O)NC1CCN(c2cccc3ccc(-n4cnc5cc(O)ccc54)nc23)CC1.[H][H].
What is the InChIKey of N-[1-[2-(5-hydroxybenzimidazol-1-yl)quinolin-8-yl]piperidin-4-yl]-methylboronamidic acid;molecular hydrogen?
The InChIKey is AUIGHEKGMDYXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BN5O2.H2/c1-23(30)26-16-9-11-27(12-10-16)20-4-2-3-15-5-8-21(25-22(15)20)28-14-24-18-13-17(29)6-7-19(18)28;/h2-8,13-14,16,26,29-30H,9-12H2,1H3;1H.
What are the key properties of N-[1-[2-(5-hydroxybenzimidazol-1-yl)quinolin-8-yl]piperidin-4-yl]-methylboronamidic acid;molecular hydrogen?
N-[1-[2-(5-hydroxybenzimidazol-1-yl)quinolin-8-yl]piperidin-4-yl]-methylboronamidic acid;molecular hydrogen has a molecular weight of 403.30 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(5-hydroxybenzimidazol-1-yl)quinolin-8-yl]piperidin-4-yl]-methylboronamidic acid;molecular hydrogen is sourced from PubChem (CID 157233133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).