4-amino-3-[6-(2-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylquinolin-2-one

C23H26N6O — CID 160669425

IUPAC4-amino-3-[6-(2-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylquinolin-2-one
SMILESCCC1CNCCN1c1ccc2nc(-c3c(N)c4ccccc4n(C)c3=O)[nH]c2c1
InChIInChI=1S/C23H26N6O/c1-3-14-13-25-10-11-29(14)15-8-9-17-18(12-15)27-22(26-17)20-21(24)16-6-4-5-7-19(16)28(2)23(20)30/h4-9,12,14,25H,3,10-11,13,24H2,1-2H3,(H,26,27)
InChIKeyRMSTXNRTHFHBTG-UHFFFAOYSA-N
MW402.50 g/mol
LogP2.85
Rot. Bonds3

About 4-amino-3-[6-(2-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylquinolin-2-one

4-amino-3-[6-(2-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylquinolin-2-one (PubChem CID 160669425) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 4-amino-3-[6-(2-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylquinolin-2-one.

Molecular Properties

Compound Name4-amino-3-[6-(2-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylquinolin-2-one
PubChem CID160669425
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name4-amino-3-[6-(2-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylquinolin-2-one
SMILESCCC1CNCCN1c1ccc2nc(-c3c(N)c4ccccc4n(C)c3=O)[nH]c2c1
InChIInChI=1S/C23H26N6O/c1-3-14-13-25-10-11-29(14)15-8-9-17-18(12-15)27-22(26-17)20-21(24)16-6-4-5-7-19(16)28(2)23(20)30/h4-9,12,14,25H,3,10-11,13,24H2,1-2H3,(H,26,27)
InChIKeyRMSTXNRTHFHBTG-UHFFFAOYSA-N
XLogP2.85
TPSA91.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[6-(2-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylquinolin-2-one?
The IUPAC name of 4-amino-3-[6-(2-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylquinolin-2-one (CID 160669425) is 4-amino-3-[6-(2-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylquinolin-2-one.
What is the SMILES notation for 4-amino-3-[6-(2-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylquinolin-2-one?
The canonical SMILES for 4-amino-3-[6-(2-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylquinolin-2-one is CCC1CNCCN1c1ccc2nc(-c3c(N)c4ccccc4n(C)c3=O)[nH]c2c1.
What is the InChIKey of 4-amino-3-[6-(2-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylquinolin-2-one?
The InChIKey is RMSTXNRTHFHBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-3-14-13-25-10-11-29(14)15-8-9-17-18(12-15)27-22(26-17)20-21(24)16-6-4-5-7-19(16)28(2)23(20)30/h4-9,12,14,25H,3,10-11,13,24H2,1-2H3,(H,26,27).
What are the key properties of 4-amino-3-[6-(2-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylquinolin-2-one?
4-amino-3-[6-(2-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylquinolin-2-one has a molecular weight of 402.50 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[6-(2-ethylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1-methylquinolin-2-one is sourced from PubChem (CID 160669425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).