2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(6-methoxypyrazin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C31H40N6O4 — CID 45487748

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(6-methoxypyrazin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNc2cncc(OC)n2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H40N6O4/c1-5-35-14-16-36(17-15-35)26-9-6-8-23-24(26)21-37(31(23)38)25(22-11-12-27(39-2)28(18-22)40-3)10-7-13-33-29-19-32-20-30(34-29)41-4/h6,8-9,11-12,18-20,25H,5,7,10,13-17,21H2,1-4H3,(H,33,34)/t25-/m1/s1
InChIKeyXBIUSFLVEVUSLU-RUZDIDTESA-N
MW560.70 g/mol
LogP4.23
Rot. Bonds12

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(6-methoxypyrazin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(6-methoxypyrazin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 45487748) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(6-methoxypyrazin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(6-methoxypyrazin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID45487748
Molecular FormulaC31H40N6O4
Molecular Weight560.70 g/mol
Exact Mass560.31
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(6-methoxypyrazin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNc2cncc(OC)n2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H40N6O4/c1-5-35-14-16-36(17-15-35)26-9-6-8-23-24(26)21-37(31(23)38)25(22-11-12-27(39-2)28(18-22)40-3)10-7-13-33-29-19-32-20-30(34-29)41-4/h6,8-9,11-12,18-20,25H,5,7,10,13-17,21H2,1-4H3,(H,33,34)/t25-/m1/s1
InChIKeyXBIUSFLVEVUSLU-RUZDIDTESA-N
XLogP4.23
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(6-methoxypyrazin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(6-methoxypyrazin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 45487748) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(6-methoxypyrazin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(6-methoxypyrazin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(6-methoxypyrazin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCNc2cncc(OC)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(6-methoxypyrazin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is XBIUSFLVEVUSLU-RUZDIDTESA-N. The full InChI is InChI=1S/C31H40N6O4/c1-5-35-14-16-36(17-15-35)26-9-6-8-23-24(26)21-37(31(23)38)25(22-11-12-27(39-2)28(18-22)40-3)10-7-13-33-29-19-32-20-30(34-29)41-4/h6,8-9,11-12,18-20,25H,5,7,10,13-17,21H2,1-4H3,(H,33,34)/t25-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(6-methoxypyrazin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(6-methoxypyrazin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 560.70 g/mol, XLogP of 4.23, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(6-methoxypyrazin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 45487748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).