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

C26H34Cl2N4O — CID 25190605

IUPAC8-[(2,6-dichlorophenyl)methyl]-3-[2-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)CNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIInChI=1S/C26H34Cl2N4O/c1-20(2)17-29-13-16-31-19-32(21-7-4-3-5-8-21)26(25(31)33)11-14-30(15-12-26)18-22-23(27)9-6-10-24(22)28/h3-10,20,29H,11-19H2,1-2H3
InChIKeyDPRJMIDMOOVGCT-UHFFFAOYSA-N
MW489.49 g/mol
LogP4.88
Rot. Bonds8

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

8-[(2,6-dichlorophenyl)methyl]-3-[2-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25190605) has the molecular formula C26H34Cl2N4O and a molecular weight of 489.49 g/mol. Its IUPAC name is 8-[(2,6-dichlorophenyl)methyl]-3-[2-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(2,6-dichlorophenyl)methyl]-3-[2-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25190605
Molecular FormulaC26H34Cl2N4O
Molecular Weight489.49 g/mol
Exact Mass488.21
IUPAC Name8-[(2,6-dichlorophenyl)methyl]-3-[2-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)CNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIInChI=1S/C26H34Cl2N4O/c1-20(2)17-29-13-16-31-19-32(21-7-4-3-5-8-21)26(25(31)33)11-14-30(15-12-26)18-22-23(27)9-6-10-24(22)28/h3-10,20,29H,11-19H2,1-2H3
InChIKeyDPRJMIDMOOVGCT-UHFFFAOYSA-N
XLogP4.88
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-dichlorophenyl)methyl]-3-[2-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(2,6-dichlorophenyl)methyl]-3-[2-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190605) is 8-[(2,6-dichlorophenyl)methyl]-3-[2-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(2,6-dichlorophenyl)methyl]-3-[2-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(2,6-dichlorophenyl)methyl]-3-[2-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC(C)CNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O.
What is the InChIKey of 8-[(2,6-dichlorophenyl)methyl]-3-[2-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is DPRJMIDMOOVGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34Cl2N4O/c1-20(2)17-29-13-16-31-19-32(21-7-4-3-5-8-21)26(25(31)33)11-14-30(15-12-26)18-22-23(27)9-6-10-24(22)28/h3-10,20,29H,11-19H2,1-2H3.
What are the key properties of 8-[(2,6-dichlorophenyl)methyl]-3-[2-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(2,6-dichlorophenyl)methyl]-3-[2-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 489.49 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,6-dichlorophenyl)methyl]-3-[2-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25190605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).