3-N-[(4-tert-butylphenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide

C27H32Cl2N4O3 — CID 91449033

IUPAC3-N-[(4-tert-butylphenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)C2=CC3(CCN(C(=O)NCc4ccc(Cl)c(Cl)c4)CC3)ON2)cc1
InChIInChI=1S/C27H32Cl2N4O3/c1-26(2,3)20-7-4-18(5-8-20)16-30-24(34)23-15-27(36-32-23)10-12-33(13-11-27)25(35)31-17-19-6-9-21(28)22(29)14-19/h4-9,14-15,32H,10-13,16-17H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyWUOKLCOFBAHEJI-UHFFFAOYSA-N
MW531.48 g/mol
LogP5.07
Rot. Bonds5

About 3-N-[(4-tert-butylphenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide

3-N-[(4-tert-butylphenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide (PubChem CID 91449033) has the molecular formula C27H32Cl2N4O3 and a molecular weight of 531.48 g/mol. Its IUPAC name is 3-N-[(4-tert-butylphenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide.

Molecular Properties

Compound Name3-N-[(4-tert-butylphenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
PubChem CID91449033
Molecular FormulaC27H32Cl2N4O3
Molecular Weight531.48 g/mol
Exact Mass530.19
IUPAC Name3-N-[(4-tert-butylphenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)C2=CC3(CCN(C(=O)NCc4ccc(Cl)c(Cl)c4)CC3)ON2)cc1
InChIInChI=1S/C27H32Cl2N4O3/c1-26(2,3)20-7-4-18(5-8-20)16-30-24(34)23-15-27(36-32-23)10-12-33(13-11-27)25(35)31-17-19-6-9-21(28)22(29)14-19/h4-9,14-15,32H,10-13,16-17H2,1-3H3,(H,30,34)(H,31,35)
InChIKeyWUOKLCOFBAHEJI-UHFFFAOYSA-N
XLogP5.07
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-N-[(4-tert-butylphenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide with MolForge

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Related Compounds

8-N-[(3,4-dichlorophenyl)methyl]-3-N-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
CID 90834580
3-(4-Tert-butylphenyl)-3-(3,4-dichlorophenyl)-1-[3-(2-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
CID 90870300
3-(4-Tert-butylphenyl)-3-(3,4-dichlorophenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
CID 91408011
N-[(4-chlorophenyl)methyl]-8-(2-phenylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90801592
3-N-[(4-chlorophenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide
CID 90916141
N-[(4-chlorophenyl)methyl]-8-[cyclohexyl(methyl)carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90935306
2-[(3,4-dichlorophenyl)methyl]-N-[(6-oxo-1H-pyridin-2-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide
CID 145900004

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4-tert-butylphenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide?
The IUPAC name of 3-N-[(4-tert-butylphenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide (CID 91449033) is 3-N-[(4-tert-butylphenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide.
What is the SMILES notation for 3-N-[(4-tert-butylphenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide?
The canonical SMILES for 3-N-[(4-tert-butylphenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide is CC(C)(C)c1ccc(CNC(=O)C2=CC3(CCN(C(=O)NCc4ccc(Cl)c(Cl)c4)CC3)ON2)cc1.
What is the InChIKey of 3-N-[(4-tert-butylphenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide?
The InChIKey is WUOKLCOFBAHEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O3/c1-26(2,3)20-7-4-18(5-8-20)16-30-24(34)23-15-27(36-32-23)10-12-33(13-11-27)25(35)31-17-19-6-9-21(28)22(29)14-19/h4-9,14-15,32H,10-13,16-17H2,1-3H3,(H,30,34)(H,31,35).
What are the key properties of 3-N-[(4-tert-butylphenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide?
3-N-[(4-tert-butylphenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide has a molecular weight of 531.48 g/mol, XLogP of 5.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4-tert-butylphenyl)methyl]-8-N-[(3,4-dichlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3,8-dicarboxamide is sourced from PubChem (CID 91449033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).