2-[3-(6-methyl-2-pyridinyl)propoxy]ethyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C25H32N4O4 — CID 6733383

IUPAC2-[3-(6-methyl-2-pyridinyl)propoxy]ethyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCc1cccc(CCCOCCOC(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)n1
InChIInChI=1S/C25H32N4O4/c1-20-7-5-8-21(27-20)9-6-16-32-17-18-33-24(31)28-14-12-25(13-15-28)23(30)26-19-29(25)22-10-3-2-4-11-22/h2-5,7-8,10-11H,6,9,12-19H2,1H3,(H,26,30)
InChIKeyHKPKMLMQXRXDFY-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.90
Rot. Bonds8

About 2-[3-(6-methyl-2-pyridinyl)propoxy]ethyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate

2-[3-(6-methyl-2-pyridinyl)propoxy]ethyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 6733383) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[3-(6-methyl-2-pyridinyl)propoxy]ethyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name2-[3-(6-methyl-2-pyridinyl)propoxy]ethyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID6733383
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name2-[3-(6-methyl-2-pyridinyl)propoxy]ethyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCc1cccc(CCCOCCOC(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)n1
InChIInChI=1S/C25H32N4O4/c1-20-7-5-8-21(27-20)9-6-16-32-17-18-33-24(31)28-14-12-25(13-15-28)23(30)26-19-29(25)22-10-3-2-4-11-22/h2-5,7-8,10-11H,6,9,12-19H2,1H3,(H,26,30)
InChIKeyHKPKMLMQXRXDFY-UHFFFAOYSA-N
XLogP2.90
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[3-(6-methyl-2-pyridinyl)propoxy]ethyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 2-[3-(6-methyl-2-pyridinyl)propoxy]ethyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 6733383) is 2-[3-(6-methyl-2-pyridinyl)propoxy]ethyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 2-[3-(6-methyl-2-pyridinyl)propoxy]ethyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 2-[3-(6-methyl-2-pyridinyl)propoxy]ethyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate is Cc1cccc(CCCOCCOC(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)n1.
What is the InChIKey of 2-[3-(6-methyl-2-pyridinyl)propoxy]ethyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is HKPKMLMQXRXDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-20-7-5-8-21(27-20)9-6-16-32-17-18-33-24(31)28-14-12-25(13-15-28)23(30)26-19-29(25)22-10-3-2-4-11-22/h2-5,7-8,10-11H,6,9,12-19H2,1H3,(H,26,30).
What are the key properties of 2-[3-(6-methyl-2-pyridinyl)propoxy]ethyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
2-[3-(6-methyl-2-pyridinyl)propoxy]ethyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 452.56 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-methyl-2-pyridinyl)propoxy]ethyl 4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 6733383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).