[10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decan-10-yl] 2-propyloctanoate

C32H46N2O3 — CID 175163513

IUPAC[10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decan-10-yl] 2-propyloctanoate
SMILESCCCCCCC(CCC)C(=O)OC1(Cn2ccc(-c3ccccc3)cc2=O)CCNCC12CCCC2
InChIInChI=1S/C32H46N2O3/c1-3-5-6-8-16-27(13-4-2)30(36)37-32(20-21-33-24-31(32)18-11-12-19-31)25-34-22-17-28(23-29(34)35)26-14-9-7-10-15-26/h7,9-10,14-15,17,22-23,27,33H,3-6,8,11-13,16,18-21,24-25H2,1-2H3
InChIKeyKOSDKPZGXKWWJK-UHFFFAOYSA-N
MW506.73 g/mol
LogP6.74
Rot. Bonds12

About [10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decan-10-yl] 2-propyloctanoate

[10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decan-10-yl] 2-propyloctanoate (PubChem CID 175163513) has the molecular formula C32H46N2O3 and a molecular weight of 506.73 g/mol. Its IUPAC name is [10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decan-10-yl] 2-propyloctanoate.

Molecular Properties

Compound Name[10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decan-10-yl] 2-propyloctanoate
PubChem CID175163513
Molecular FormulaC32H46N2O3
Molecular Weight506.73 g/mol
Exact Mass506.35
IUPAC Name[10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decan-10-yl] 2-propyloctanoate
SMILESCCCCCCC(CCC)C(=O)OC1(Cn2ccc(-c3ccccc3)cc2=O)CCNCC12CCCC2
InChIInChI=1S/C32H46N2O3/c1-3-5-6-8-16-27(13-4-2)30(36)37-32(20-21-33-24-31(32)18-11-12-19-31)25-34-22-17-28(23-29(34)35)26-14-9-7-10-15-26/h7,9-10,14-15,17,22-23,27,33H,3-6,8,11-13,16,18-21,24-25H2,1-2H3
InChIKeyKOSDKPZGXKWWJK-UHFFFAOYSA-N
XLogP6.74
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decan-10-yl] 2-propyloctanoate?
The IUPAC name of [10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decan-10-yl] 2-propyloctanoate (CID 175163513) is [10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decan-10-yl] 2-propyloctanoate.
What is the SMILES notation for [10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decan-10-yl] 2-propyloctanoate?
The canonical SMILES for [10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decan-10-yl] 2-propyloctanoate is CCCCCCC(CCC)C(=O)OC1(Cn2ccc(-c3ccccc3)cc2=O)CCNCC12CCCC2.
What is the InChIKey of [10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decan-10-yl] 2-propyloctanoate?
The InChIKey is KOSDKPZGXKWWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O3/c1-3-5-6-8-16-27(13-4-2)30(36)37-32(20-21-33-24-31(32)18-11-12-19-31)25-34-22-17-28(23-29(34)35)26-14-9-7-10-15-26/h7,9-10,14-15,17,22-23,27,33H,3-6,8,11-13,16,18-21,24-25H2,1-2H3.
What are the key properties of [10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decan-10-yl] 2-propyloctanoate?
[10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decan-10-yl] 2-propyloctanoate has a molecular weight of 506.73 g/mol, XLogP of 6.74, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[(2-oxo-4-phenyl-1-pyridinyl)methyl]-7-azaspiro[4.5]decan-10-yl] 2-propyloctanoate is sourced from PubChem (CID 175163513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).