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

C33H38N4O2 — CID 59373277

IUPAC9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-3-(cyclobutylmethyl)-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1=NC2(CCCN(C3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C(=O)N1CC1CCC1
InChIInChI=1S/C33H38N4O2/c1-23-34-33(32(39)37(23)21-24-8-6-9-24)16-7-17-36(22-33)27-14-18-35(19-15-27)31(38)30-28-12-4-2-10-25(28)20-26-11-3-5-13-29(26)30/h2-5,10-13,20,24,27H,6-9,14-19,21-22H2,1H3
InChIKeyLOWWKTJPWXKBGB-UHFFFAOYSA-N
MW522.69 g/mol
LogP5.49
Rot. Bonds4

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

9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-3-(cyclobutylmethyl)-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 59373277) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-3-(cyclobutylmethyl)-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-3-(cyclobutylmethyl)-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
PubChem CID59373277
Molecular FormulaC33H38N4O2
Molecular Weight522.69 g/mol
Exact Mass522.30
IUPAC Name9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-3-(cyclobutylmethyl)-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one
SMILESCC1=NC2(CCCN(C3CCN(C(=O)c4c5ccccc5cc5ccccc45)CC3)C2)C(=O)N1CC1CCC1
InChIInChI=1S/C33H38N4O2/c1-23-34-33(32(39)37(23)21-24-8-6-9-24)16-7-17-36(22-33)27-14-18-35(19-15-27)31(38)30-28-12-4-2-10-25(28)20-26-11-3-5-13-29(26)30/h2-5,10-13,20,24,27H,6-9,14-19,21-22H2,1H3
InChIKeyLOWWKTJPWXKBGB-UHFFFAOYSA-N
XLogP5.49
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 55.49
H-Bond Donors ≤ 50
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]-3-(cyclobutylmethyl)-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]-3-(cyclobutylmethyl)-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one (CID 59373277) is 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-3-(cyclobutylmethyl)-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]-3-(cyclobutylmethyl)-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]-3-(cyclobutylmethyl)-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)N1CC1CCC1.
What is the InChIKey of 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-3-(cyclobutylmethyl)-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is LOWWKTJPWXKBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O2/c1-23-34-33(32(39)37(23)21-24-8-6-9-24)16-7-17-36(22-33)27-14-18-35(19-15-27)31(38)30-28-12-4-2-10-25(28)20-26-11-3-5-13-29(26)30/h2-5,10-13,20,24,27H,6-9,14-19,21-22H2,1H3.
What are the key properties of 9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-3-(cyclobutylmethyl)-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one?
9-[1-(anthracene-9-carbonyl)piperidin-4-yl]-3-(cyclobutylmethyl)-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 522.69 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 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]-3-(cyclobutylmethyl)-2-methyl-1,3,9-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 59373277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).