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

C32H43N5O3 — CID 25128056

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCn2ccnc2C(C)C)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C32H43N5O3/c1-6-34-17-19-35(20-18-34)28-10-7-9-25-26(28)22-37(32(25)38)27(24-12-13-29(39-4)30(21-24)40-5)11-8-15-36-16-14-33-31(36)23(2)3/h7,9-10,12-14,16,21,23,27H,6,8,11,15,17-20,22H2,1-5H3/t27-/m1/s1
InChIKeyXWYGLVNJYVROIP-HHHXNRCGSA-N
MW545.73 g/mol
LogP5.34
Rot. Bonds11

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

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 25128056) has the molecular formula C32H43N5O3 and a molecular weight of 545.73 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID25128056
Molecular FormulaC32H43N5O3
Molecular Weight545.73 g/mol
Exact Mass545.34
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCn2ccnc2C(C)C)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C32H43N5O3/c1-6-34-17-19-35(20-18-34)28-10-7-9-25-26(28)22-37(32(25)38)27(24-12-13-29(39-4)30(21-24)40-5)11-8-15-36-16-14-33-31(36)23(2)3/h7,9-10,12-14,16,21,23,27H,6,8,11,15,17-20,22H2,1-5H3/t27-/m1/s1
InChIKeyXWYGLVNJYVROIP-HHHXNRCGSA-N
XLogP5.34
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.73
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 25128056) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCn2ccnc2C(C)C)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is XWYGLVNJYVROIP-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H43N5O3/c1-6-34-17-19-35(20-18-34)28-10-7-9-25-26(28)22-37(32(25)38)27(24-12-13-29(39-4)30(21-24)40-5)11-8-15-36-16-14-33-31(36)23(2)3/h7,9-10,12-14,16,21,23,27H,6,8,11,15,17-20,22H2,1-5H3/t27-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 545.73 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 25128056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).