N-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid

C26H40BN5O2 — CID 59451251

IUPACN-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid
SMILESCB(O)N[C@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1
InChIInChI=1S/C26H40BN5O2/c1-27(34)29-20-13-16-31(19-20)25-26(33)32(24-12-8-7-11-23(24)28-25)22-14-17-30(18-15-22)21-9-5-3-2-4-6-10-21/h7-8,11-12,20-22,29,34H,2-6,9-10,13-19H2,1H3/t20-/m0/s1
InChIKeyMIEXRFXFSRPJRA-FQEVSTJZSA-N
MW465.45 g/mol
LogP3.42
Rot. Bonds5

About N-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid

N-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid (PubChem CID 59451251) has the molecular formula C26H40BN5O2 and a molecular weight of 465.45 g/mol. Its IUPAC name is N-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid
PubChem CID59451251
Molecular FormulaC26H40BN5O2
Molecular Weight465.45 g/mol
Exact Mass465.33
IUPAC NameN-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid
SMILESCB(O)N[C@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1
InChIInChI=1S/C26H40BN5O2/c1-27(34)29-20-13-16-31(19-20)25-26(33)32(24-12-8-7-11-23(24)28-25)22-14-17-30(18-15-22)21-9-5-3-2-4-6-10-21/h7-8,11-12,20-22,29,34H,2-6,9-10,13-19H2,1H3/t20-/m0/s1
InChIKeyMIEXRFXFSRPJRA-FQEVSTJZSA-N
XLogP3.42
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S)-3-aminopyrrolidin-1-yl]-1-(1-cycloheptylpiperidin-4-yl)quinoxalin-2-one;N-[(3S)-1-[4-(1-cycloheptylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid;hydrochloride
CID 160568741
1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidine-3-carboxylic acid
CID 59451028
1-(1-cyclooctylpiperidin-4-yl)-3-(4-hydroxypiperidin-1-yl)quinoxalin-2-one
CID 59451085
1-(1-cyclooctylpiperidin-4-yl)-3-(2,3-dihydroindol-1-yl)quinoxalin-2-one
CID 59451001
2-[2-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetic acid
CID 59450898
1-(1-cyclooctylpiperidin-4-yl)-3-methylquinoxalin-2-one
CID 118919117
1-(1-cyclooctylpiperidin-4-yl)-3-(3-iminopyrrolidin-1-yl)quinoxalin-2-one
CID 163455019
3-(benzylamino)-1-(1-cyclooctylpiperidin-4-yl)quinoxalin-2-one
CID 59450940
2-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanal
CID 146238944
ethyl 3-[[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]amino]propanoate
CID 59450939
4-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]-3-methylbutanoic acid
CID 159717370
4-(1-cyclooctylpiperidin-4-yl)-N-(2,3-dihydroxypropyl)-3-oxoquinoxaline-2-carboxamide
CID 59451176

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid?
The IUPAC name of N-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid (CID 59451251) is N-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid.
What is the SMILES notation for N-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid?
The canonical SMILES for N-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid is CB(O)N[C@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1.
What is the InChIKey of N-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid?
The InChIKey is MIEXRFXFSRPJRA-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H40BN5O2/c1-27(34)29-20-13-16-31(19-20)25-26(33)32(24-12-8-7-11-23(24)28-25)22-14-17-30(18-15-22)21-9-5-3-2-4-6-10-21/h7-8,11-12,20-22,29,34H,2-6,9-10,13-19H2,1H3/t20-/m0/s1.
What are the key properties of N-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid?
N-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid has a molecular weight of 465.45 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]-methylboronamidic acid is sourced from PubChem (CID 59451251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).