tert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate

C36H49N3O5 — CID 175959295

IUPACtert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
SMILESCOc1ccc(CN2C(=O)CCC(c3ccc(N4CCC(CCC5CCN(C(=O)OC(C)(C)C)CC5)CC4)cc3)C2=O)cc1
InChIInChI=1S/C36H49N3O5/c1-36(2,3)44-35(42)38-23-19-27(20-24-38)6-5-26-17-21-37(22-18-26)30-11-9-29(10-12-30)32-15-16-33(40)39(34(32)41)25-28-7-13-31(43-4)14-8-28/h7-14,26-27,32H,5-6,15-25H2,1-4H3
InChIKeyBCOSJOBYUYOCFG-UHFFFAOYSA-N
MW603.80 g/mol
LogP6.77
Rot. Bonds8

About tert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate (PubChem CID 175959295) has the molecular formula C36H49N3O5 and a molecular weight of 603.80 g/mol. Its IUPAC name is tert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
PubChem CID175959295
Molecular FormulaC36H49N3O5
Molecular Weight603.80 g/mol
Exact Mass603.37
IUPAC Nametert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate
SMILESCOc1ccc(CN2C(=O)CCC(c3ccc(N4CCC(CCC5CCN(C(=O)OC(C)(C)C)CC5)CC4)cc3)C2=O)cc1
InChIInChI=1S/C36H49N3O5/c1-36(2,3)44-35(42)38-23-19-27(20-24-38)6-5-26-17-21-37(22-18-26)30-11-9-29(10-12-30)32-15-16-33(40)39(34(32)41)25-28-7-13-31(43-4)14-8-28/h7-14,26-27,32H,5-6,15-25H2,1-4H3
InChIKeyBCOSJOBYUYOCFG-UHFFFAOYSA-N
XLogP6.77
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.80
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate
CID 170737547
tert-butyl 4-[[4-[[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxo-1,3-benzoxazol-6-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177302011
tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate
CID 163400133
tert-butyl (4R)-4-(4-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566612
tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate
CID 176612071
3-[3-[4-[1-(6-bromo-3-pyridinyl)piperidin-4-yl]piperidin-1-yl]phenyl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 175959328
tert-butyl 4-[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]piperazine-1-carboxylate
CID 5133072
tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate
CID 121305369
tert-butyl 4-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 18352986
tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
CID 142698793
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate
CID 162741845

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate (CID 175959295) is tert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate is COc1ccc(CN2C(=O)CCC(c3ccc(N4CCC(CCC5CCN(C(=O)OC(C)(C)C)CC5)CC4)cc3)C2=O)cc1.
What is the InChIKey of tert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is BCOSJOBYUYOCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O5/c1-36(2,3)44-35(42)38-23-19-27(20-24-38)6-5-26-17-21-37(22-18-26)30-11-9-29(10-12-30)32-15-16-33(40)39(34(32)41)25-28-7-13-31(43-4)14-8-28/h7-14,26-27,32H,5-6,15-25H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 603.80 g/mol, XLogP of 6.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[1-[4-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 175959295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).