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

C31H34N6O4 — CID 11642510

IUPAC3-(4-methylpiperazin-1-yl)propyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCN1CCN(CCCOC(=O)Nc2nc3ccc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)cc3[nH]2)CC1
InChIInChI=1S/C31H34N6O4/c1-35-15-17-36(18-16-35)14-7-19-41-30(39)34-29-32-26-13-12-23(20-27(26)33-29)31(40)25-11-6-5-10-24(25)28(38)37(31)21-22-8-3-2-4-9-22/h2-6,8-13,20,40H,7,14-19,21H2,1H3,(H2,32,33,34,39)
InChIKeyQDIKOVVQEPLACZ-UHFFFAOYSA-N
MW554.65 g/mol
LogP3.60
Rot. Bonds8

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

3-(4-methylpiperazin-1-yl)propyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 11642510) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
PubChem CID11642510
Molecular FormulaC31H34N6O4
Molecular Weight554.65 g/mol
Exact Mass554.26
IUPAC Name3-(4-methylpiperazin-1-yl)propyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCN1CCN(CCCOC(=O)Nc2nc3ccc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)cc3[nH]2)CC1
InChIInChI=1S/C31H34N6O4/c1-35-15-17-36(18-16-35)14-7-19-41-30(39)34-29-32-26-13-12-23(20-27(26)33-29)31(40)25-11-6-5-10-24(25)28(38)37(31)21-22-8-3-2-4-9-22/h2-6,8-13,20,40H,7,14-19,21H2,1H3,(H2,32,33,34,39)
InChIKeyQDIKOVVQEPLACZ-UHFFFAOYSA-N
XLogP3.60
TPSA114.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)propyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate (CID 11642510) is 3-(4-methylpiperazin-1-yl)propyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate is CN1CCN(CCCOC(=O)Nc2nc3ccc(C4(O)c5ccccc5C(=O)N4Cc4ccccc4)cc3[nH]2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is QDIKOVVQEPLACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-35-15-17-36(18-16-35)14-7-19-41-30(39)34-29-32-26-13-12-23(20-27(26)33-29)31(40)25-11-6-5-10-24(25)28(38)37(31)21-22-8-3-2-4-9-22/h2-6,8-13,20,40H,7,14-19,21H2,1H3,(H2,32,33,34,39).
What are the key properties of 3-(4-methylpiperazin-1-yl)propyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate?
3-(4-methylpiperazin-1-yl)propyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 554.65 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)propyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11642510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).