[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid

C31H34N6O4 — CID 67044888

IUPAC[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid
SMILESCN1CCN(CCCN(C(=O)O)c2nc3ccc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)cc3[nH]2)CC1
InChIInChI=1S/C31H34N6O4/c1-34-16-18-35(19-17-34)14-7-15-36(30(39)40)29-32-26-13-12-23(20-27(26)33-29)31(41)25-11-6-5-10-24(25)28(38)37(31)21-22-8-3-2-4-9-22/h2-6,8-13,20,41H,7,14-19,21H2,1H3,(H,32,33)(H,39,40)
InChIKeyRSOFLJMFPGFZTC-UHFFFAOYSA-N
MW554.65 g/mol
LogP3.53
Rot. Bonds8

About [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid

[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid (PubChem CID 67044888) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid.

Molecular Properties

Compound Name[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid
PubChem CID67044888
Molecular FormulaC31H34N6O4
Molecular Weight554.65 g/mol
Exact Mass554.26
IUPAC Name[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid
SMILESCN1CCN(CCCN(C(=O)O)c2nc3ccc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)cc3[nH]2)CC1
InChIInChI=1S/C31H34N6O4/c1-34-16-18-35(19-17-34)14-7-15-36(30(39)40)29-32-26-13-12-23(20-27(26)33-29)31(41)25-11-6-5-10-24(25)28(38)37(31)21-22-8-3-2-4-9-22/h2-6,8-13,20,41H,7,14-19,21H2,1H3,(H,32,33)(H,39,40)
InChIKeyRSOFLJMFPGFZTC-UHFFFAOYSA-N
XLogP3.53
TPSA116.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid?
The IUPAC name of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid (CID 67044888) is [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid.
What is the SMILES notation for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid?
The canonical SMILES for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid is CN1CCN(CCCN(C(=O)O)c2nc3ccc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)cc3[nH]2)CC1.
What is the InChIKey of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid?
The InChIKey is RSOFLJMFPGFZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-34-16-18-35(19-17-34)14-7-15-36(30(39)40)29-32-26-13-12-23(20-27(26)33-29)31(41)25-11-6-5-10-24(25)28(38)37(31)21-22-8-3-2-4-9-22/h2-6,8-13,20,41H,7,14-19,21H2,1H3,(H,32,33)(H,39,40).
What are the key properties of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid?
[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid has a molecular weight of 554.65 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid is sourced from PubChem (CID 67044888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).