8-[(2,6-dichlorophenyl)methyl]-1-phenyl-3-(2-pyrrolidin-1-ylethyl)-1,3,8-triazaspiro[4.5]decan-4-one

C26H32Cl2N4O — CID 10323169

IUPAC8-[(2,6-dichlorophenyl)methyl]-1-phenyl-3-(2-pyrrolidin-1-ylethyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1N(CCN2CCCC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIInChI=1S/C26H32Cl2N4O/c27-23-9-6-10-24(28)22(23)19-30-15-11-26(12-16-30)25(33)31(18-17-29-13-4-5-14-29)20-32(26)21-7-2-1-3-8-21/h1-3,6-10H,4-5,11-20H2
InChIKeyPAUCBEYUHQSRSV-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.73
Rot. Bonds6

About 8-[(2,6-dichlorophenyl)methyl]-1-phenyl-3-(2-pyrrolidin-1-ylethyl)-1,3,8-triazaspiro[4.5]decan-4-one

8-[(2,6-dichlorophenyl)methyl]-1-phenyl-3-(2-pyrrolidin-1-ylethyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 10323169) has the molecular formula C26H32Cl2N4O and a molecular weight of 487.48 g/mol. Its IUPAC name is 8-[(2,6-dichlorophenyl)methyl]-1-phenyl-3-(2-pyrrolidin-1-ylethyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(2,6-dichlorophenyl)methyl]-1-phenyl-3-(2-pyrrolidin-1-ylethyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID10323169
Molecular FormulaC26H32Cl2N4O
Molecular Weight487.48 g/mol
Exact Mass486.20
IUPAC Name8-[(2,6-dichlorophenyl)methyl]-1-phenyl-3-(2-pyrrolidin-1-ylethyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1N(CCN2CCCC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2
InChIInChI=1S/C26H32Cl2N4O/c27-23-9-6-10-24(28)22(23)19-30-15-11-26(12-16-30)25(33)31(18-17-29-13-4-5-14-29)20-32(26)21-7-2-1-3-8-21/h1-3,6-10H,4-5,11-20H2
InChIKeyPAUCBEYUHQSRSV-UHFFFAOYSA-N
XLogP4.73
TPSA30.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(Butylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23383556
R-6890 (spirochlorphine)
CID 14783734
8-[(2,6-Dichlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190599
8-[(2,6-Dichlorophenyl)methyl]-3-[2-(ethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190600
8-[(2,6-Dichlorophenyl)methyl]-1-phenyl-3-[2-(propan-2-ylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190601
3-{2-[(Cyclopropylmethyl)amino]ethyl}-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190602
3-[2-(Cyclobutylamino)ethyl]-8-[(2,6-dichlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190603
8-[(2,6-Dichlorophenyl)methyl]-1-phenyl-3-[2-(propylamino)ethyl]-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190604
8-[(2,6-Dichlorophenyl)methyl]-3-{2-[(2-methylpropyl)amino]ethyl}-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190605
8-[(2,6-Dichlorophenyl)methyl]-3-[2-(diethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 25190606
8-[Bis(2-chlorophenyl)methyl]-3-[2-(methylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 9806799
8-[Bis(2-chlorophenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 9934232

Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-dichlorophenyl)methyl]-1-phenyl-3-(2-pyrrolidin-1-ylethyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(2,6-dichlorophenyl)methyl]-1-phenyl-3-(2-pyrrolidin-1-ylethyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 10323169) is 8-[(2,6-dichlorophenyl)methyl]-1-phenyl-3-(2-pyrrolidin-1-ylethyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(2,6-dichlorophenyl)methyl]-1-phenyl-3-(2-pyrrolidin-1-ylethyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(2,6-dichlorophenyl)methyl]-1-phenyl-3-(2-pyrrolidin-1-ylethyl)-1,3,8-triazaspiro[4.5]decan-4-one is O=C1N(CCN2CCCC2)CN(c2ccccc2)C12CCN(Cc1c(Cl)cccc1Cl)CC2.
What is the InChIKey of 8-[(2,6-dichlorophenyl)methyl]-1-phenyl-3-(2-pyrrolidin-1-ylethyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is PAUCBEYUHQSRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N4O/c27-23-9-6-10-24(28)22(23)19-30-15-11-26(12-16-30)25(33)31(18-17-29-13-4-5-14-29)20-32(26)21-7-2-1-3-8-21/h1-3,6-10H,4-5,11-20H2.
What are the key properties of 8-[(2,6-dichlorophenyl)methyl]-1-phenyl-3-(2-pyrrolidin-1-ylethyl)-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(2,6-dichlorophenyl)methyl]-1-phenyl-3-(2-pyrrolidin-1-ylethyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 487.48 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,6-dichlorophenyl)methyl]-1-phenyl-3-(2-pyrrolidin-1-ylethyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 10323169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).