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

C31H44N4O — CID 25190619

IUPAC8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)CNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIInChI=1S/C31H44N4O/c1-24(2)22-32-18-21-34-23-35(25-10-6-5-7-11-25)31(29(34)36)16-19-33(20-17-31)28-14-15-30(3,4)27-13-9-8-12-26(27)28/h5-13,24,28,32H,14-23H2,1-4H3
InChIKeyMTJGMTDHBHXMOS-UHFFFAOYSA-N
MW488.72 g/mol
LogP5.19
Rot. Bonds7

About 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(2-methylpropylamino)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-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25190619) has the molecular formula C31H44N4O and a molecular weight of 488.72 g/mol. Its IUPAC name is 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(2-methylpropylamino)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-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25190619
Molecular FormulaC31H44N4O
Molecular Weight488.72 g/mol
Exact Mass488.35
IUPAC Name8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(C)CNCCN1CN(c2ccccc2)C2(CCN(C3CCC(C)(C)c4ccccc43)CC2)C1=O
InChIInChI=1S/C31H44N4O/c1-24(2)22-32-18-21-34-23-35(25-10-6-5-7-11-25)31(29(34)36)16-19-33(20-17-31)28-14-15-30(3,4)27-13-9-8-12-26(27)28/h5-13,24,28,32H,14-23H2,1-4H3
InChIKeyMTJGMTDHBHXMOS-UHFFFAOYSA-N
XLogP5.19
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 55.19
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-(2-methylpropylamino)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-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190619) is 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(2-methylpropylamino)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-(2-methylpropylamino)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-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC(C)CNCCN1CN(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-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is MTJGMTDHBHXMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O/c1-24(2)22-32-18-21-34-23-35(25-10-6-5-7-11-25)31(29(34)36)16-19-33(20-17-31)28-14-15-30(3,4)27-13-9-8-12-26(27)28/h5-13,24,28,32H,14-23H2,1-4H3.
What are the key properties of 8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-3-[2-(2-methylpropylamino)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-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 488.72 g/mol, XLogP of 5.19, 7 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-(2-methylpropylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25190619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).