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

C35H42N4O6 — CID 45486909

IUPACtert-butyl N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]carbamate
SMILESCOc1ccc(C(CNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C35H42N4O6/c1-23(24-11-8-7-9-12-24)37-17-19-38(20-18-37)27-14-10-13-26-31(27)33(41)39(32(26)40)28(22-36-34(42)45-35(2,3)4)25-15-16-29(43-5)30(21-25)44-6/h7-16,21,23,28H,17-20,22H2,1-6H3,(H,36,42)/t23-,28?/m0/s1
InChIKeyPDSUGZQHFWZCJV-UHFKCPIBSA-N
MW614.74 g/mol
LogP5.45
Rot. Bonds9

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

tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]carbamate (PubChem CID 45486909) has the molecular formula C35H42N4O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]carbamate
PubChem CID45486909
Molecular FormulaC35H42N4O6
Molecular Weight614.74 g/mol
Exact Mass614.31
IUPAC Nametert-butyl N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]carbamate
SMILESCOc1ccc(C(CNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C35H42N4O6/c1-23(24-11-8-7-9-12-24)37-17-19-38(20-18-37)27-14-10-13-26-31(27)33(41)39(32(26)40)28(22-36-34(42)45-35(2,3)4)25-15-16-29(43-5)30(21-25)44-6/h7-16,21,23,28H,17-20,22H2,1-6H3,(H,36,42)/t23-,28?/m0/s1
InChIKeyPDSUGZQHFWZCJV-UHFKCPIBSA-N
XLogP5.45
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.74
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]carbamate (CID 45486909) is tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]carbamate is COc1ccc(C(CNC(=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-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]carbamate?
The InChIKey is PDSUGZQHFWZCJV-UHFKCPIBSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-23(24-11-8-7-9-12-24)37-17-19-38(20-18-37)27-14-10-13-26-31(27)33(41)39(32(26)40)28(22-36-34(42)45-35(2,3)4)25-15-16-29(43-5)30(21-25)44-6/h7-16,21,23,28H,17-20,22H2,1-6H3,(H,36,42)/t23-,28?/m0/s1.
What are the key properties of tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]carbamate?
tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]carbamate has a molecular weight of 614.74 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-dimethoxyphenyl)-2-[1,3-dioxo-4-[4-[(1S)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]ethyl]carbamate is sourced from PubChem (CID 45486909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).