4-[2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one

C23H25N5O2 — CID 93242478

IUPAC4-[2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CN2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)c2ccccc2N1
InChIInChI=1S/C23H25N5O2/c29-22-14-28(20-10-4-3-9-19(20)26-22)23(30)15-27-11-5-6-16(13-27)12-21-24-17-7-1-2-8-18(17)25-21/h1-4,7-10,16H,5-6,11-15H2,(H,24,25)(H,26,29)/t16-/m0/s1
InChIKeyVPVUTAVNCJOMIO-INIZCTEOSA-N
MW403.49 g/mol
LogP2.80
Rot. Bonds4

About 4-[2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 93242478) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 4-[2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID93242478
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name4-[2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESO=C1CN(C(=O)CN2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)c2ccccc2N1
InChIInChI=1S/C23H25N5O2/c29-22-14-28(20-10-4-3-9-19(20)26-22)23(30)15-27-11-5-6-16(13-27)12-21-24-17-7-1-2-8-18(17)25-21/h1-4,7-10,16H,5-6,11-15H2,(H,24,25)(H,26,29)/t16-/m0/s1
InChIKeyVPVUTAVNCJOMIO-INIZCTEOSA-N
XLogP2.80
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
CID 46981222
4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9377928
4-[2-(3-hydroxypyrrolidin-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 126783324
4-(3-cyclohexylpropanoyl)-1,3-dihydroquinoxalin-2-one
CID 26860756
2-[[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 134702211
4-[2-(2-benzylpyrrolidin-1-yl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 126783225
4-[2-[(2R)-2-benzylpyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 32745687
2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1,5-dimethylpyrazol-4-yl)acetamide
CID 93242219
4-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 8898891
4-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 84909068
2-[3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]-N-(1-ethyl-3-methylpyrazol-4-yl)acetamide
CID 46980656
5-[[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]methyl]quinoxaline
CID 95728190

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one (CID 93242478) is 4-[2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one is O=C1CN(C(=O)CN2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)c2ccccc2N1.
What is the InChIKey of 4-[2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is VPVUTAVNCJOMIO-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N5O2/c29-22-14-28(20-10-4-3-9-19(20)26-22)23(30)15-27-11-5-6-16(13-27)12-21-24-17-7-1-2-8-18(17)25-21/h1-4,7-10,16H,5-6,11-15H2,(H,24,25)(H,26,29)/t16-/m0/s1.
What are the key properties of 4-[2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 403.49 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-3-(1H-benzimidazol-2-ylmethyl)piperidin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 93242478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).