3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C26H31Cl2N5O3 — CID 5223548

IUPAC3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCN(C)C(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCCc1ccc(Cl)cc1Cl)CN2c1ccccc1
InChIInChI=1S/C26H31Cl2N5O3/c1-30(2)25(36)31-14-11-26(12-15-31)24(35)32(18-33(26)21-6-4-3-5-7-21)17-23(34)29-13-10-19-8-9-20(27)16-22(19)28/h3-9,16H,10-15,17-18H2,1-2H3,(H,29,34)
InChIKeyLYUSLHWBWYIRRA-UHFFFAOYSA-N
MW532.47 g/mol
LogP3.47
Rot. Bonds6

About 3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 5223548) has the molecular formula C26H31Cl2N5O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is 3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound Name3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID5223548
Molecular FormulaC26H31Cl2N5O3
Molecular Weight532.47 g/mol
Exact Mass531.18
IUPAC Name3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCN(C)C(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCCc1ccc(Cl)cc1Cl)CN2c1ccccc1
InChIInChI=1S/C26H31Cl2N5O3/c1-30(2)25(36)31-14-11-26(12-15-31)24(35)32(18-33(26)21-6-4-3-5-7-21)17-23(34)29-13-10-19-8-9-20(27)16-22(19)28/h3-9,16H,10-15,17-18H2,1-2H3,(H,29,34)
InChIKeyLYUSLHWBWYIRRA-UHFFFAOYSA-N
XLogP3.47
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of 3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 5223548) is 3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for 3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for 3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is CN(C)C(=O)N1CCC2(CC1)C(=O)N(CC(=O)NCCc1ccc(Cl)cc1Cl)CN2c1ccccc1.
What is the InChIKey of 3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is LYUSLHWBWYIRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N5O3/c1-30(2)25(36)31-14-11-26(12-15-31)24(35)32(18-33(26)21-6-4-3-5-7-21)17-23(34)29-13-10-19-8-9-20(27)16-22(19)28/h3-9,16H,10-15,17-18H2,1-2H3,(H,29,34).
What are the key properties of 3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 532.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 5223548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).