N-[4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinolin-6-yl]benzamide

C28H27N7O2 — CID 135926089

IUPACN-[4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinolin-6-yl]benzamide
SMILESCN1CCN(c2ccc3nc(-c4c(N)c5cc(NC(=O)c6ccccc6)ccc5[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C28H27N7O2/c1-34-11-13-35(14-12-34)19-8-10-22-23(16-19)32-26(31-22)24-25(29)20-15-18(7-9-21(20)33-28(24)37)30-27(36)17-5-3-2-4-6-17/h2-10,15-16H,11-14H2,1H3,(H,30,36)(H,31,32)(H3,29,33,37)
InChIKeyONIQLXFRKQNCJV-UHFFFAOYSA-N
MW493.57 g/mol
LogP3.66
Rot. Bonds4

About N-[4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinolin-6-yl]benzamide

N-[4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinolin-6-yl]benzamide (PubChem CID 135926089) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is N-[4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinolin-6-yl]benzamide.

Molecular Properties

Compound NameN-[4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinolin-6-yl]benzamide
PubChem CID135926089
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC NameN-[4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinolin-6-yl]benzamide
SMILESCN1CCN(c2ccc3nc(-c4c(N)c5cc(NC(=O)c6ccccc6)ccc5[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C28H27N7O2/c1-34-11-13-35(14-12-34)19-8-10-22-23(16-19)32-26(31-22)24-25(29)20-15-18(7-9-21(20)33-28(24)37)30-27(36)17-5-3-2-4-6-17/h2-10,15-16H,11-14H2,1H3,(H,30,36)(H,31,32)(H3,29,33,37)
InChIKeyONIQLXFRKQNCJV-UHFFFAOYSA-N
XLogP3.66
TPSA123.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 53.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinolin-6-yl]benzamide?
The IUPAC name of N-[4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinolin-6-yl]benzamide (CID 135926089) is N-[4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinolin-6-yl]benzamide.
What is the SMILES notation for N-[4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinolin-6-yl]benzamide?
The canonical SMILES for N-[4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinolin-6-yl]benzamide is CN1CCN(c2ccc3nc(-c4c(N)c5cc(NC(=O)c6ccccc6)ccc5[nH]c4=O)[nH]c3c2)CC1.
What is the InChIKey of N-[4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinolin-6-yl]benzamide?
The InChIKey is ONIQLXFRKQNCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-34-11-13-35(14-12-34)19-8-10-22-23(16-19)32-26(31-22)24-25(29)20-15-18(7-9-21(20)33-28(24)37)30-27(36)17-5-3-2-4-6-17/h2-10,15-16H,11-14H2,1H3,(H,30,36)(H,31,32)(H3,29,33,37).
What are the key properties of N-[4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinolin-6-yl]benzamide?
N-[4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinolin-6-yl]benzamide has a molecular weight of 493.57 g/mol, XLogP of 3.66, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinolin-6-yl]benzamide is sourced from PubChem (CID 135926089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).