8-(4-isocyanophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;4-(4-oxopiperidin-1-yl)benzoic acid

C26H29N3O5 — CID 161145771

IUPAC8-(4-isocyanophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;4-(4-oxopiperidin-1-yl)benzoic acid
SMILESO=C1CCN(c2ccc(C(=O)O)cc2)CC1.[C-]#[N+]c1ccc(N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C14H16N2O2.C12H13NO3/c1-15-12-2-4-13(5-3-12)16-8-6-14(7-9-16)17-10-11-18-14;14-11-5-7-13(8-6-11)10-3-1-9(2-4-10)12(15)16/h2-5H,6-11H2;1-4H,5-8H2,(H,15,16)
InChIKeyUOAITODZACPTDU-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.13
Rot. Bonds3

About 8-(4-isocyanophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;4-(4-oxopiperidin-1-yl)benzoic acid

8-(4-isocyanophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;4-(4-oxopiperidin-1-yl)benzoic acid (PubChem CID 161145771) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 8-(4-isocyanophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;4-(4-oxopiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name8-(4-isocyanophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;4-(4-oxopiperidin-1-yl)benzoic acid
PubChem CID161145771
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name8-(4-isocyanophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;4-(4-oxopiperidin-1-yl)benzoic acid
SMILESO=C1CCN(c2ccc(C(=O)O)cc2)CC1.[C-]#[N+]c1ccc(N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C14H16N2O2.C12H13NO3/c1-15-12-2-4-13(5-3-12)16-8-6-14(7-9-16)17-10-11-18-14;14-11-5-7-13(8-6-11)10-3-1-9(2-4-10)12(15)16/h2-5H,6-11H2;1-4H,5-8H2,(H,15,16)
InChIKeyUOAITODZACPTDU-UHFFFAOYSA-N
XLogP4.13
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propane-1,3-dione
CID 22220588
4-tert-butyl-N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]benzamide
CID 112984216
4-(4-isocyanophenyl)morpholine
CID 2771564
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
4-(4,4-dimethylpiperidin-1-yl)benzoic acid
CID 11535980
hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate
CID 22973680
N-[[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]methyl]hydroxylamine
CID 12965960
4-(4,4-dimethylpiperidin-1-yl)benzoic acid;ethane
CID 143852634
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid
CID 23884260
N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propanamide
CID 112984191
1-(4-propanoylphenyl)piperidin-4-one
CID 83779934
4-(4-oxopiperidine-1-carbonyl)benzoic acid
CID 2757374

Frequently Asked Questions

What is the IUPAC name of 8-(4-isocyanophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;4-(4-oxopiperidin-1-yl)benzoic acid?
The IUPAC name of 8-(4-isocyanophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;4-(4-oxopiperidin-1-yl)benzoic acid (CID 161145771) is 8-(4-isocyanophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;4-(4-oxopiperidin-1-yl)benzoic acid.
What is the SMILES notation for 8-(4-isocyanophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;4-(4-oxopiperidin-1-yl)benzoic acid?
The canonical SMILES for 8-(4-isocyanophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;4-(4-oxopiperidin-1-yl)benzoic acid is O=C1CCN(c2ccc(C(=O)O)cc2)CC1.[C-]#[N+]c1ccc(N2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 8-(4-isocyanophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;4-(4-oxopiperidin-1-yl)benzoic acid?
The InChIKey is UOAITODZACPTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.C12H13NO3/c1-15-12-2-4-13(5-3-12)16-8-6-14(7-9-16)17-10-11-18-14;14-11-5-7-13(8-6-11)10-3-1-9(2-4-10)12(15)16/h2-5H,6-11H2;1-4H,5-8H2,(H,15,16).
What are the key properties of 8-(4-isocyanophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;4-(4-oxopiperidin-1-yl)benzoic acid?
8-(4-isocyanophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;4-(4-oxopiperidin-1-yl)benzoic acid has a molecular weight of 463.53 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-isocyanophenyl)-1,4-dioxa-8-azaspiro[4.5]decane;4-(4-oxopiperidin-1-yl)benzoic acid is sourced from PubChem (CID 161145771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).