methyl 4-[1-[8-tert-butyl-2-[3-(3,4-dihydropyridin-4-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate

C33H39N3O3 — CID 123384584

IUPACmethyl 4-[1-[8-tert-butyl-2-[3-(3,4-dihydropyridin-4-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)N2C(=O)C(c3cccc(C4C=CN=CC4)c3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C33H39N3O3/c1-22(23-9-11-25(12-10-23)31(38)39-5)36-30(37)29(35-33(36)17-13-28(14-18-33)32(2,3)4)27-8-6-7-26(21-27)24-15-19-34-20-16-24/h6-12,15,19-22,24,28H,13-14,16-18H2,1-5H3
InChIKeyPCOUYKODNXQVJF-UHFFFAOYSA-N
MW525.69 g/mol
LogP6.87
Rot. Bonds5

About methyl 4-[1-[8-tert-butyl-2-[3-(3,4-dihydropyridin-4-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate

methyl 4-[1-[8-tert-butyl-2-[3-(3,4-dihydropyridin-4-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate (PubChem CID 123384584) has the molecular formula C33H39N3O3 and a molecular weight of 525.69 g/mol. Its IUPAC name is methyl 4-[1-[8-tert-butyl-2-[3-(3,4-dihydropyridin-4-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[8-tert-butyl-2-[3-(3,4-dihydropyridin-4-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate
PubChem CID123384584
Molecular FormulaC33H39N3O3
Molecular Weight525.69 g/mol
Exact Mass525.30
IUPAC Namemethyl 4-[1-[8-tert-butyl-2-[3-(3,4-dihydropyridin-4-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)N2C(=O)C(c3cccc(C4C=CN=CC4)c3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C33H39N3O3/c1-22(23-9-11-25(12-10-23)31(38)39-5)36-30(37)29(35-33(36)17-13-28(14-18-33)32(2,3)4)27-8-6-7-26(21-27)24-15-19-34-20-16-24/h6-12,15,19-22,24,28H,13-14,16-18H2,1-5H3
InChIKeyPCOUYKODNXQVJF-UHFFFAOYSA-N
XLogP6.87
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-[8-tert-butyl-2-[3-(3,4-dihydropyridin-4-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[8-tert-butyl-2-[3-(3,4-dihydropyridin-4-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[1-[8-tert-butyl-2-[3-(3,4-dihydropyridin-4-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate (CID 123384584) is methyl 4-[1-[8-tert-butyl-2-[3-(3,4-dihydropyridin-4-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[8-tert-butyl-2-[3-(3,4-dihydropyridin-4-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[1-[8-tert-butyl-2-[3-(3,4-dihydropyridin-4-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate is COC(=O)c1ccc(C(C)N2C(=O)C(c3cccc(C4C=CN=CC4)c3)=NC23CCC(C(C)(C)C)CC3)cc1.
What is the InChIKey of methyl 4-[1-[8-tert-butyl-2-[3-(3,4-dihydropyridin-4-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate?
The InChIKey is PCOUYKODNXQVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3/c1-22(23-9-11-25(12-10-23)31(38)39-5)36-30(37)29(35-33(36)17-13-28(14-18-33)32(2,3)4)27-8-6-7-26(21-27)24-15-19-34-20-16-24/h6-12,15,19-22,24,28H,13-14,16-18H2,1-5H3.
What are the key properties of methyl 4-[1-[8-tert-butyl-2-[3-(3,4-dihydropyridin-4-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate?
methyl 4-[1-[8-tert-butyl-2-[3-(3,4-dihydropyridin-4-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate has a molecular weight of 525.69 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[8-tert-butyl-2-[3-(3,4-dihydropyridin-4-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoate is sourced from PubChem (CID 123384584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).