8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C27H32Cl2N4O3 — CID 10392250

IUPAC8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(=O)N1CCC(OCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H32Cl2N4O3/c1-20(34)32-14-11-27(18-32,21-7-8-23(28)24(29)17-21)36-16-15-31-12-9-26(10-13-31)25(35)30-19-33(26)22-5-3-2-4-6-22/h2-8,17H,9-16,18-19H2,1H3,(H,30,35)
InChIKeyDVTGJLGNKBFZNW-UHFFFAOYSA-N
MW531.48 g/mol
LogP3.89
Rot. Bonds6

About 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 10392250) has the molecular formula C27H32Cl2N4O3 and a molecular weight of 531.48 g/mol. Its IUPAC name is 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID10392250
Molecular FormulaC27H32Cl2N4O3
Molecular Weight531.48 g/mol
Exact Mass530.19
IUPAC Name8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(=O)N1CCC(OCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C27H32Cl2N4O3/c1-20(34)32-14-11-27(18-32,21-7-8-23(28)24(29)17-21)36-16-15-31-12-9-26(10-13-31)25(35)30-19-33(26)22-5-3-2-4-6-22/h2-8,17H,9-16,18-19H2,1H3,(H,30,35)
InChIKeyDVTGJLGNKBFZNW-UHFFFAOYSA-N
XLogP3.89
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[(1R,2R)-2-(3,4-dichlorophenyl)-2-hydroxycyclohexyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 44406587
8-[2-[1-(Cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10008490
8-[2-[1-(Benzenesulfonyl)-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25132945
8-[2-[1-(Benzenesulfonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10416552
2-(3,4-dichlorophenyl)-N-[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]morpholine-4-carboxamide
CID 44323904
3-[1-[2-(benzylamino)-3-[(3,4-dichlorophenyl)methoxy]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 44214787
4-[2-[2-[(2R)-2-(3,4-dichlorophenyl)-4-(4-fluorophenyl)-5-oxomorpholin-2-yl]ethyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 69339398
3-[2-(3,4-Dichlorophenyl)morpholin-4-yl]-1-(2-fluorophenyl)pyrrolidin-2-one
CID 60303554
Tert-butyl 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carboxylate
CID 9916446
8-[2-[1-(Cyclopentanecarbonyl)-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 10054545
8-[3-[3-(3,4-Dichlorophenyl)-1-pentanoylpyrrolidin-3-yl]propyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 10348585
Ethyl 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carboxylate
CID 10370548

Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 10392250) is 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC(=O)N1CCC(OCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is DVTGJLGNKBFZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O3/c1-20(34)32-14-11-27(18-32,21-7-8-23(28)24(29)17-21)36-16-15-31-12-9-26(10-13-31)25(35)30-19-33(26)22-5-3-2-4-6-22/h2-8,17H,9-16,18-19H2,1H3,(H,30,35).
What are the key properties of 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 531.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 10392250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).