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

C31H40N4O3S — CID 25125764

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(thiophen-2-ylmethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNCc2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H40N4O3S/c1-4-33-15-17-34(18-16-33)28-10-5-9-25-26(28)22-35(31(25)36)27(11-6-14-32-21-24-8-7-19-39-24)23-12-13-29(37-2)30(20-23)38-3/h5,7-10,12-13,19-20,27,32H,4,6,11,14-18,21-22H2,1-3H3/t27-/m1/s1
InChIKeyNMPBLSGROAKOMM-HHHXNRCGSA-N
MW548.75 g/mol
LogP5.17
Rot. Bonds12

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

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(thiophen-2-ylmethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 25125764) has the molecular formula C31H40N4O3S and a molecular weight of 548.75 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(thiophen-2-ylmethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(thiophen-2-ylmethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
PubChem CID25125764
Molecular FormulaC31H40N4O3S
Molecular Weight548.75 g/mol
Exact Mass548.28
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(thiophen-2-ylmethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
SMILESCCN1CCN(c2cccc3c2CN([C@H](CCCNCc2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIInChI=1S/C31H40N4O3S/c1-4-33-15-17-34(18-16-33)28-10-5-9-25-26(28)22-35(31(25)36)27(11-6-14-32-21-24-8-7-19-39-24)23-12-13-29(37-2)30(20-23)38-3/h5,7-10,12-13,19-20,27,32H,4,6,11,14-18,21-22H2,1-3H3/t27-/m1/s1
InChIKeyNMPBLSGROAKOMM-HHHXNRCGSA-N
XLogP5.17
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.75
LogP ≤ 55.17
H-Bond Donors ≤ 51
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 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(thiophen-2-ylmethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(thiophen-2-ylmethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 25125764) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(thiophen-2-ylmethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(thiophen-2-ylmethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(thiophen-2-ylmethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCNCc2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(thiophen-2-ylmethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is NMPBLSGROAKOMM-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H40N4O3S/c1-4-33-15-17-34(18-16-33)28-10-5-9-25-26(28)22-35(31(25)36)27(11-6-14-32-21-24-8-7-19-39-24)23-12-13-29(37-2)30(20-23)38-3/h5,7-10,12-13,19-20,27,32H,4,6,11,14-18,21-22H2,1-3H3/t27-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(thiophen-2-ylmethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(thiophen-2-ylmethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 548.75 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(thiophen-2-ylmethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 25125764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).