2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C33H39N5O3 — CID 25128054

IUPAC2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCn2cnc4ccccc42)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C33H39N5O3/c1-4-35-17-19-36(20-18-35)29-12-7-9-25-26(29)22-38(33(25)39)28(24-14-15-31(40-2)32(21-24)41-3)13-8-16-37-23-34-27-10-5-6-11-30(27)37/h5-7,9-12,14-15,21,23,28H,4,8,13,16-20,22H2,1-3H3/t28-/m1/s1
InChIKeyVASWVQWSLIZWHF-MUUNZHRXSA-N
MW553.71 g/mol
LogP5.37
Rot. Bonds10

About 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 25128054) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID25128054
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC Name2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCn2cnc4ccccc42)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C33H39N5O3/c1-4-35-17-19-36(20-18-35)29-12-7-9-25-26(29)22-38(33(25)39)28(24-14-15-31(40-2)32(21-24)41-3)13-8-16-37-23-34-27-10-5-6-11-30(27)37/h5-7,9-12,14-15,21,23,28H,4,8,13,16-20,22H2,1-3H3/t28-/m1/s1
InChIKeyVASWVQWSLIZWHF-MUUNZHRXSA-N
XLogP5.37
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 25128054) is 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCn2cnc4ccccc42)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is VASWVQWSLIZWHF-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-4-35-17-19-36(20-18-35)29-12-7-9-25-26(29)22-38(33(25)39)28(24-14-15-31(40-2)32(21-24)41-3)13-8-16-37-23-34-27-10-5-6-11-30(27)37/h5-7,9-12,14-15,21,23,28H,4,8,13,16-20,22H2,1-3H3/t28-/m1/s1.
What are the key properties of 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 553.71 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 25128054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).