8-(2,4-dichlorobenzoyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C26H28Cl2N4O3 — CID 3966766

IUPAC8-(2,4-dichlorobenzoyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)C1=O)N1CCCC1
InChIInChI=1S/C26H28Cl2N4O3/c27-19-8-9-21(22(28)16-19)24(34)30-14-10-26(11-15-30)25(35)31(17-23(33)29-12-4-5-13-29)18-32(26)20-6-2-1-3-7-20/h1-3,6-9,16H,4-5,10-15,17-18H2
InChIKeyTXTCRCKTOULFPC-UHFFFAOYSA-N
MW515.44 g/mol
LogP3.90
Rot. Bonds4

About 8-(2,4-dichlorobenzoyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-(2,4-dichlorobenzoyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 3966766) has the molecular formula C26H28Cl2N4O3 and a molecular weight of 515.44 g/mol. Its IUPAC name is 8-(2,4-dichlorobenzoyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-(2,4-dichlorobenzoyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID3966766
Molecular FormulaC26H28Cl2N4O3
Molecular Weight515.44 g/mol
Exact Mass514.15
IUPAC Name8-(2,4-dichlorobenzoyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)C1=O)N1CCCC1
InChIInChI=1S/C26H28Cl2N4O3/c27-19-8-9-21(22(28)16-19)24(34)30-14-10-26(11-15-30)25(35)31(17-23(33)29-12-4-5-13-29)18-32(26)20-6-2-1-3-7-20/h1-3,6-9,16H,4-5,10-15,17-18H2
InChIKeyTXTCRCKTOULFPC-UHFFFAOYSA-N
XLogP3.90
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[8-(2,4-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-phenylacetamide
CID 3509588
8-acetyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3443375
8-(naphthalene-2-carbonyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 5107632
N-(3-chlorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 42771010
2-[8-(2,4-dichlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 5042254
8-(cyclopentanecarbonyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3903348
8-(2,6-dimethoxybenzoyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4186511
N-benzyl-2-[8-(2-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
CID 4058555
N-(3,5-dimethoxyphenyl)-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3993791
2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-propan-2-ylacetamide
CID 3903647
2-[8-(2-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(3-methoxyphenyl)acetamide
CID 3423981
N-[2-(2,4-dichlorophenyl)ethyl]-2-[4-oxo-1-phenyl-8-(4-phenylbenzoyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 3940727

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dichlorobenzoyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-(2,4-dichlorobenzoyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 3966766) is 8-(2,4-dichlorobenzoyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-(2,4-dichlorobenzoyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-(2,4-dichlorobenzoyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)C1=O)N1CCCC1.
What is the InChIKey of 8-(2,4-dichlorobenzoyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is TXTCRCKTOULFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O3/c27-19-8-9-21(22(28)16-19)24(34)30-14-10-26(11-15-30)25(35)31(17-23(33)29-12-4-5-13-29)18-32(26)20-6-2-1-3-7-20/h1-3,6-9,16H,4-5,10-15,17-18H2.
What are the key properties of 8-(2,4-dichlorobenzoyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-(2,4-dichlorobenzoyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 515.44 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dichlorobenzoyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 3966766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).