[2-(1-benzofuran-3-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol

C22H21N3O3 — CID 163661075

IUPAC[2-(1-benzofuran-3-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol
SMILESC[C@H]1CCCN1c1nc2cc(C(O)O)ccc2nc1-c1coc2ccccc12
InChIInChI=1S/C22H21N3O3/c1-13-5-4-10-25(13)21-20(16-12-28-19-7-3-2-6-15(16)19)23-17-9-8-14(22(26)27)11-18(17)24-21/h2-3,6-9,11-13,22,26-27H,4-5,10H2,1H3/t13-/m0/s1
InChIKeyIUKQHSZWQRQJRU-ZDUSSCGKSA-N
MW375.43 g/mol
LogP4.01
Rot. Bonds3

About [2-(1-benzofuran-3-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol

[2-(1-benzofuran-3-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol (PubChem CID 163661075) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is [2-(1-benzofuran-3-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol.

Molecular Properties

Compound Name[2-(1-benzofuran-3-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol
PubChem CID163661075
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name[2-(1-benzofuran-3-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol
SMILESC[C@H]1CCCN1c1nc2cc(C(O)O)ccc2nc1-c1coc2ccccc12
InChIInChI=1S/C22H21N3O3/c1-13-5-4-10-25(13)21-20(16-12-28-19-7-3-2-6-15(16)19)23-17-9-8-14(22(26)27)11-18(17)24-21/h2-3,6-9,11-13,22,26-27H,4-5,10H2,1H3/t13-/m0/s1
InChIKeyIUKQHSZWQRQJRU-ZDUSSCGKSA-N
XLogP4.01
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol
CID 163504219
methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67041735
3-(2-methylpiperidin-1-yl)-1,2-benzoxazole
CID 54476085
2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxamide
CID 70661273
3-[(2S)-2-methylpyrrolidin-1-yl]-2-[5-(trifluoromethyl)-1-benzofuran-2-yl]quinoxaline-6-carboxylic acid
CID 70665338
1-(2-methylpyrrolidin-1-yl)isoquinoline-3-carboxylic acid
CID 54882410
2-methyl-4-[(2R)-2-methylpyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 178002712
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylic acid
CID 70664918
6-chloro-2-(2-fluorophenyl)-4-(2-methylpyrrolidin-1-yl)quinazoline
CID 59213754
benzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate
CID 70661278
(1R)-1-[4-(2-methylpyrrolidin-1-yl)phenyl]ethanol
CID 78939900
(1S)-1-[4-(2-methylpyrrolidin-1-yl)phenyl]ethanol
CID 63371155

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-3-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol?
The IUPAC name of [2-(1-benzofuran-3-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol (CID 163661075) is [2-(1-benzofuran-3-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol.
What is the SMILES notation for [2-(1-benzofuran-3-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol?
The canonical SMILES for [2-(1-benzofuran-3-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol is C[C@H]1CCCN1c1nc2cc(C(O)O)ccc2nc1-c1coc2ccccc12.
What is the InChIKey of [2-(1-benzofuran-3-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol?
The InChIKey is IUKQHSZWQRQJRU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-13-5-4-10-25(13)21-20(16-12-28-19-7-3-2-6-15(16)19)23-17-9-8-14(22(26)27)11-18(17)24-21/h2-3,6-9,11-13,22,26-27H,4-5,10H2,1H3/t13-/m0/s1.
What are the key properties of [2-(1-benzofuran-3-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol?
[2-(1-benzofuran-3-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol has a molecular weight of 375.43 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-3-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol is sourced from PubChem (CID 163661075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).