tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-ethoxy-3-oxopropanoyl)amino]phenoxy]piperidine-1-carboxylate

C33H37N3O6 — CID 15392219

IUPACtert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-ethoxy-3-oxopropanoyl)amino]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)N(Cc1ccc2ccc(C#N)cc2c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C33H37N3O6/c1-5-40-31(38)20-30(37)36(22-24-7-9-25-8-6-23(21-34)18-26(25)19-24)27-10-12-28(13-11-27)41-29-14-16-35(17-15-29)32(39)42-33(2,3)4/h6-13,18-19,29H,5,14-17,20,22H2,1-4H3
InChIKeyKYMKRRRNUIVSTM-UHFFFAOYSA-N
MW571.67 g/mol
LogP5.98
Rot. Bonds8

About tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-ethoxy-3-oxopropanoyl)amino]phenoxy]piperidine-1-carboxylate

tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-ethoxy-3-oxopropanoyl)amino]phenoxy]piperidine-1-carboxylate (PubChem CID 15392219) has the molecular formula C33H37N3O6 and a molecular weight of 571.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-ethoxy-3-oxopropanoyl)amino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-ethoxy-3-oxopropanoyl)amino]phenoxy]piperidine-1-carboxylate
PubChem CID15392219
Molecular FormulaC33H37N3O6
Molecular Weight571.67 g/mol
Exact Mass571.27
IUPAC Nametert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-ethoxy-3-oxopropanoyl)amino]phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)N(Cc1ccc2ccc(C#N)cc2c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C33H37N3O6/c1-5-40-31(38)20-30(37)36(22-24-7-9-25-8-6-23(21-34)18-26(25)19-24)27-10-12-28(13-11-27)41-29-14-16-35(17-15-29)32(39)42-33(2,3)4/h6-13,18-19,29H,5,14-17,20,22H2,1-4H3
InChIKeyKYMKRRRNUIVSTM-UHFFFAOYSA-N
XLogP5.98
TPSA109.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-ethoxy-3-oxopropanoyl)amino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-ethoxy-3-oxopropanoyl)amino]phenoxy]piperidine-1-carboxylate (CID 15392219) is tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-ethoxy-3-oxopropanoyl)amino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-ethoxy-3-oxopropanoyl)amino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-ethoxy-3-oxopropanoyl)amino]phenoxy]piperidine-1-carboxylate is CCOC(=O)CC(=O)N(Cc1ccc2ccc(C#N)cc2c1)c1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-ethoxy-3-oxopropanoyl)amino]phenoxy]piperidine-1-carboxylate?
The InChIKey is KYMKRRRNUIVSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O6/c1-5-40-31(38)20-30(37)36(22-24-7-9-25-8-6-23(21-34)18-26(25)19-24)27-10-12-28(13-11-27)41-29-14-16-35(17-15-29)32(39)42-33(2,3)4/h6-13,18-19,29H,5,14-17,20,22H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-ethoxy-3-oxopropanoyl)amino]phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-ethoxy-3-oxopropanoyl)amino]phenoxy]piperidine-1-carboxylate has a molecular weight of 571.67 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(3-ethoxy-3-oxopropanoyl)amino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 15392219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).