4-amino-N-benzyl-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinoline-6-carboxamide

C29H29N7O2 — CID 135926090

IUPAC4-amino-N-benzyl-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinoline-6-carboxamide
SMILESCN1CCN(c2ccc3nc(-c4c(N)c5cc(C(=O)NCc6ccccc6)ccc5[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C29H29N7O2/c1-35-11-13-36(14-12-35)20-8-10-23-24(16-20)33-27(32-23)25-26(30)21-15-19(7-9-22(21)34-29(25)38)28(37)31-17-18-5-3-2-4-6-18/h2-10,15-16H,11-14,17H2,1H3,(H,31,37)(H,32,33)(H3,30,34,38)
InChIKeyZJQHYAYIOMPFGN-UHFFFAOYSA-N
MW507.60 g/mol
LogP3.34
Rot. Bonds5

About 4-amino-N-benzyl-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinoline-6-carboxamide

4-amino-N-benzyl-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinoline-6-carboxamide (PubChem CID 135926090) has the molecular formula C29H29N7O2 and a molecular weight of 507.60 g/mol. Its IUPAC name is 4-amino-N-benzyl-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinoline-6-carboxamide.

Molecular Properties

Compound Name4-amino-N-benzyl-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinoline-6-carboxamide
PubChem CID135926090
Molecular FormulaC29H29N7O2
Molecular Weight507.60 g/mol
Exact Mass507.24
IUPAC Name4-amino-N-benzyl-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinoline-6-carboxamide
SMILESCN1CCN(c2ccc3nc(-c4c(N)c5cc(C(=O)NCc6ccccc6)ccc5[nH]c4=O)[nH]c3c2)CC1
InChIInChI=1S/C29H29N7O2/c1-35-11-13-36(14-12-35)20-8-10-23-24(16-20)33-27(32-23)25-26(30)21-15-19(7-9-22(21)34-29(25)38)28(37)31-17-18-5-3-2-4-6-18/h2-10,15-16H,11-14,17H2,1H3,(H,31,37)(H,32,33)(H3,30,34,38)
InChIKeyZJQHYAYIOMPFGN-UHFFFAOYSA-N
XLogP3.34
TPSA123.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-benzyl-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinoline-6-carboxamide?
The IUPAC name of 4-amino-N-benzyl-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinoline-6-carboxamide (CID 135926090) is 4-amino-N-benzyl-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinoline-6-carboxamide.
What is the SMILES notation for 4-amino-N-benzyl-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinoline-6-carboxamide?
The canonical SMILES for 4-amino-N-benzyl-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinoline-6-carboxamide is CN1CCN(c2ccc3nc(-c4c(N)c5cc(C(=O)NCc6ccccc6)ccc5[nH]c4=O)[nH]c3c2)CC1.
What is the InChIKey of 4-amino-N-benzyl-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinoline-6-carboxamide?
The InChIKey is ZJQHYAYIOMPFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O2/c1-35-11-13-36(14-12-35)20-8-10-23-24(16-20)33-27(32-23)25-26(30)21-15-19(7-9-22(21)34-29(25)38)28(37)31-17-18-5-3-2-4-6-18/h2-10,15-16H,11-14,17H2,1H3,(H,31,37)(H,32,33)(H3,30,34,38).
What are the key properties of 4-amino-N-benzyl-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinoline-6-carboxamide?
4-amino-N-benzyl-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinoline-6-carboxamide has a molecular weight of 507.60 g/mol, XLogP of 3.34, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-benzyl-3-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-2-oxo-1H-quinoline-6-carboxamide is sourced from PubChem (CID 135926090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).