9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one

C28H30N4O2 — CID 59373502

IUPAC9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1=NC2(CCCN(C3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C(=O)N1
InChIInChI=1S/C28H30N4O2/c1-19-29-27(34)28(30-19)13-6-14-32(18-28)22-11-15-31(16-12-22)26(33)25-23-9-4-2-7-20(23)17-21-8-3-5-10-24(21)25/h2-5,7-10,17,22H,6,11-16,18H2,1H3,(H,29,30,34)
InChIKeyJLTXDVYXRYRRKJ-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.98
Rot. Bonds2

About 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one

9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 59373502) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
PubChem CID59373502
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1=NC2(CCCN(C3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C(=O)N1
InChIInChI=1S/C28H30N4O2/c1-19-29-27(34)28(30-19)13-6-14-32(18-28)22-11-15-31(16-12-22)26(33)25-23-9-4-2-7-20(23)17-21-8-3-5-10-24(21)25/h2-5,7-10,17,22H,6,11-16,18H2,1H3,(H,29,30,34)
InChIKeyJLTXDVYXRYRRKJ-UHFFFAOYSA-N
XLogP3.98
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one (CID 59373502) is 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one is CC1=NC2(CCCN(C3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C(=O)N1.
What is the InChIKey of 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is JLTXDVYXRYRRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-19-29-27(34)28(30-19)13-6-14-32(18-28)22-11-15-31(16-12-22)26(33)25-23-9-4-2-7-20(23)17-21-8-3-5-10-24(21)25/h2-5,7-10,17,22H,6,11-16,18H2,1H3,(H,29,30,34).
What are the key properties of 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 454.57 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 59373502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).