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

C21H21N5O2 — CID 163504219

IUPAC[2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol
SMILESC[C@H]1CCCN1c1nc2cc(C(O)O)ccc2nc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N5O2/c1-12-5-4-10-26(12)20-18(19-23-14-6-2-3-7-15(14)24-19)22-16-9-8-13(21(27)28)11-17(16)25-20/h2-3,6-9,11-12,21,27-28H,4-5,10H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyCXFHFQSCGCXKME-LBPRGKRZSA-N
MW375.43 g/mol
LogP3.14
Rot. Bonds3

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

[2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol (PubChem CID 163504219) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is [2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol.

Molecular Properties

Compound Name[2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol
PubChem CID163504219
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name[2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol
SMILESC[C@H]1CCCN1c1nc2cc(C(O)O)ccc2nc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C21H21N5O2/c1-12-5-4-10-26(12)20-18(19-23-14-6-2-3-7-15(14)24-19)22-16-9-8-13(21(27)28)11-17(16)25-20/h2-3,6-9,11-12,21,27-28H,4-5,10H2,1H3,(H,23,24)/t12-/m0/s1
InChIKeyCXFHFQSCGCXKME-LBPRGKRZSA-N
XLogP3.14
TPSA98.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.14
H-Bond Donors ≤ 53
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-(1-benzofuran-3-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol
CID 163661075
methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67041735
2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxamide
CID 70661273
benzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate
CID 70661278
[1-(1H-benzimidazol-2-yl)pyrrolidin-2-yl]methanamine
CID 62593155
2-(1H-benzimidazol-2-yl)-4-propan-2-ylphenol
CID 147978461
(1R)-1-[4-(2-methylpyrrolidin-1-yl)phenyl]ethanol
CID 78939900
(1S)-1-[4-(2-methylpyrrolidin-1-yl)phenyl]ethanol
CID 63371155
2-[(3S)-3-methylpiperidin-1-yl]-1H-benzimidazole
CID 94217972
3-[(2R)-2-ethylpiperidin-1-yl]-1H-quinoxalin-2-one
CID 95563134
2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3227731
2-[2-[(3-methylpiperidin-1-yl)methyl]phenyl]-1H-benzimidazole
CID 168553890

Frequently Asked Questions

What is the IUPAC name of [2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol?
The IUPAC name of [2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol (CID 163504219) is [2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol.
What is the SMILES notation for [2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol?
The canonical SMILES for [2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol is C[C@H]1CCCN1c1nc2cc(C(O)O)ccc2nc1-c1nc2ccccc2[nH]1.
What is the InChIKey of [2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol?
The InChIKey is CXFHFQSCGCXKME-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-12-5-4-10-26(12)20-18(19-23-14-6-2-3-7-15(14)24-19)22-16-9-8-13(21(27)28)11-17(16)25-20/h2-3,6-9,11-12,21,27-28H,4-5,10H2,1H3,(H,23,24)/t12-/m0/s1.
What are the key properties of [2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol?
[2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol has a molecular weight of 375.43 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-benzimidazol-2-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxalin-6-yl]methanediol is sourced from PubChem (CID 163504219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).