propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate

C30H37Cl2N3O3 — CID 71202593

IUPACpropan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate
SMILESCC(C)OC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCNCC3)cc1
InChIInChI=1S/C30H37Cl2N3O3/c1-19(2)38-28(37)21-8-6-20(7-9-21)25(10-11-29(3,4)5)35-27(36)26(22-16-23(31)18-24(32)17-22)34-30(35)12-14-33-15-13-30/h6-9,16-19,25,33H,10-15H2,1-5H3/t25-/m1/s1
InChIKeyAXAQKGZHECZXOP-RUZDIDTESA-N
MW558.55 g/mol
LogP6.84
Rot. Bonds7

About propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate

propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate (PubChem CID 71202593) has the molecular formula C30H37Cl2N3O3 and a molecular weight of 558.55 g/mol. Its IUPAC name is propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate
PubChem CID71202593
Molecular FormulaC30H37Cl2N3O3
Molecular Weight558.55 g/mol
Exact Mass557.22
IUPAC Namepropan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate
SMILESCC(C)OC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCNCC3)cc1
InChIInChI=1S/C30H37Cl2N3O3/c1-19(2)38-28(37)21-8-6-20(7-9-21)25(10-11-29(3,4)5)35-27(36)26(22-16-23(31)18-24(32)17-22)34-30(35)12-14-33-15-13-30/h6-9,16-19,25,33H,10-15H2,1-5H3/t25-/m1/s1
InChIKeyAXAQKGZHECZXOP-RUZDIDTESA-N
XLogP6.84
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?
The IUPAC name of propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate (CID 71202593) is propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate.
What is the SMILES notation for propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?
The canonical SMILES for propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate is CC(C)OC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCNCC3)cc1.
What is the InChIKey of propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?
The InChIKey is AXAQKGZHECZXOP-RUZDIDTESA-N. The full InChI is InChI=1S/C30H37Cl2N3O3/c1-19(2)38-28(37)21-8-6-20(7-9-21)25(10-11-29(3,4)5)35-27(36)26(22-16-23(31)18-24(32)17-22)34-30(35)12-14-33-15-13-30/h6-9,16-19,25,33H,10-15H2,1-5H3/t25-/m1/s1.
What are the key properties of propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate?
propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate has a molecular weight of 558.55 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoate is sourced from PubChem (CID 71202593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).