tert-butyl N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]carbamate

C36H44N4O6 — CID 45486911

IUPACtert-butyl N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]carbamate
SMILESCOc1ccc(C(CCNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C36H44N4O6/c1-24(25-11-8-7-9-12-25)38-19-21-39(22-20-38)29-14-10-13-27-32(29)34(42)40(33(27)41)28(17-18-37-35(43)46-36(2,3)4)26-15-16-30(44-5)31(23-26)45-6/h7-16,23-24,28H,17-22H2,1-6H3,(H,37,43)/t24-,28?/m0/s1
InChIKeyVXIRZADKDLXOPU-ZZDYIDRTSA-N
MW628.77 g/mol
LogP5.84
Rot. Bonds10

About tert-butyl N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]carbamate

tert-butyl N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]carbamate (PubChem CID 45486911) has the molecular formula C36H44N4O6 and a molecular weight of 628.77 g/mol. Its IUPAC name is tert-butyl N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]carbamate
PubChem CID45486911
Molecular FormulaC36H44N4O6
Molecular Weight628.77 g/mol
Exact Mass628.33
IUPAC Nametert-butyl N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]carbamate
SMILESCOc1ccc(C(CCNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C36H44N4O6/c1-24(25-11-8-7-9-12-25)38-19-21-39(22-20-38)29-14-10-13-27-32(29)34(42)40(33(27)41)28(17-18-37-35(43)46-36(2,3)4)26-15-16-30(44-5)31(23-26)45-6/h7-16,23-24,28H,17-22H2,1-6H3,(H,37,43)/t24-,28?/m0/s1
InChIKeyVXIRZADKDLXOPU-ZZDYIDRTSA-N
XLogP5.84
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]carbamate (CID 45486911) is tert-butyl N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]carbamate is COc1ccc(C(CCNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of tert-butyl N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]carbamate?
The InChIKey is VXIRZADKDLXOPU-ZZDYIDRTSA-N. The full InChI is InChI=1S/C36H44N4O6/c1-24(25-11-8-7-9-12-25)38-19-21-39(22-20-38)29-14-10-13-27-32(29)34(42)40(33(27)41)28(17-18-37-35(43)46-36(2,3)4)26-15-16-30(44-5)31(23-26)45-6/h7-16,23-24,28H,17-22H2,1-6H3,(H,37,43)/t24-,28?/m0/s1.
What are the key properties of tert-butyl N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]carbamate?
tert-butyl N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]carbamate has a molecular weight of 628.77 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]carbamate is sourced from PubChem (CID 45486911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).