8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(3-methylbutylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C32H46N4O — CID 25190623

IUPAC8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(3-methylbutylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)CCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIInChI=1S/C32H46N4O/c1-25(2)15-19-33-20-23-35-24-36(26-10-6-5-7-11-26)32(30(35)37)17-21-34(22-18-32)29-14-16-31(3,4)28-13-9-8-12-27(28)29/h5-13,25,29,33H,14-24H2,1-4H3
InChIKeyXMLGFWNLDRPFTA-UHFFFAOYSA-N
MW502.75 g/mol
LogP5.58
Rot. Bonds8

About 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(3-methylbutylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(3-methylbutylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25190623) has the molecular formula C32H46N4O and a molecular weight of 502.75 g/mol. Its IUPAC name is 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(3-methylbutylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(3-methylbutylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25190623
Molecular FormulaC32H46N4O
Molecular Weight502.75 g/mol
Exact Mass502.37
IUPAC Name8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(3-methylbutylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)CCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIInChI=1S/C32H46N4O/c1-25(2)15-19-33-20-23-35-24-36(26-10-6-5-7-11-26)32(30(35)37)17-21-34(22-18-32)29-14-16-31(3,4)28-13-9-8-12-27(28)29/h5-13,25,29,33H,14-24H2,1-4H3
InChIKeyXMLGFWNLDRPFTA-UHFFFAOYSA-N
XLogP5.58
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.75
LogP ≤ 55.58
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-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(3-methylbutylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(3-methylbutylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190623) is 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(3-methylbutylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(3-methylbutylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(3-methylbutylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC(C)CCNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O.
What is the InChIKey of 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(3-methylbutylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is XMLGFWNLDRPFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O/c1-25(2)15-19-33-20-23-35-24-36(26-10-6-5-7-11-26)32(30(35)37)17-21-34(22-18-32)29-14-16-31(3,4)28-13-9-8-12-27(28)29/h5-13,25,29,33H,14-24H2,1-4H3.
What are the key properties of 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(3-methylbutylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(3-methylbutylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 502.75 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(3-methylbutylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25190623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).