methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate

C21H23N3O5 — CID 109215649

IUPACmethyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(C(=O)N3CCC4(CC3)OCCO4)c2)cc1
InChIInChI=1S/C21H23N3O5/c1-27-20(26)15-2-4-16(5-3-15)23-17-6-9-22-18(14-17)19(25)24-10-7-21(8-11-24)28-12-13-29-21/h2-6,9,14H,7-8,10-13H2,1H3,(H,22,23)
InChIKeyOUHAGBVHVYNQLJ-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.59
Rot. Bonds4

About methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate

methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate (PubChem CID 109215649) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate
PubChem CID109215649
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namemethyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ccnc(C(=O)N3CCC4(CC3)OCCO4)c2)cc1
InChIInChI=1S/C21H23N3O5/c1-27-20(26)15-2-4-16(5-3-15)23-17-6-9-22-18(14-17)19(25)24-10-7-21(8-11-24)28-12-13-29-21/h2-6,9,14H,7-8,10-13H2,1H3,(H,22,23)
InChIKeyOUHAGBVHVYNQLJ-UHFFFAOYSA-N
XLogP2.59
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]phenyl]ethanone
CID 109215644
methyl 4-[[2-(azepane-1-carbonyl)-4-pyridinyl]amino]benzoate
CID 109218594
1-[4-[[2-(morpholine-4-carbonyl)-4-pyridinyl]amino]phenyl]ethanone
CID 109206514
[4-(2,3-dimethylanilino)-2-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109215610
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[5-(3-methoxyanilino)-2-pyridinyl]methanone
CID 109193851
N-tert-butyl-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyridine-4-carboxamide
CID 109088600
methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoacetyl]amino]benzoate
CID 44902452
4-[(2-methoxycarbonyl-4-pyridinyl)amino]benzoic acid
CID 66288598
1-[4-[4-(4-fluoroanilino)pyridine-2-carbonyl]piperazin-1-yl]ethanone
CID 109209084
[2-(3,4-dimethylanilino)-4-pyridinyl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109173972
[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 109310037
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[2-(4-fluoroanilino)pyrimidin-4-yl]methanone
CID 109310030

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate (CID 109215649) is methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate is COC(=O)c1ccc(Nc2ccnc(C(=O)N3CCC4(CC3)OCCO4)c2)cc1.
What is the InChIKey of methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate?
The InChIKey is OUHAGBVHVYNQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-27-20(26)15-2-4-16(5-3-15)23-17-6-9-22-18(14-17)19(25)24-10-7-21(8-11-24)28-12-13-29-21/h2-6,9,14H,7-8,10-13H2,1H3,(H,22,23).
What are the key properties of methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate?
methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate has a molecular weight of 397.43 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-4-pyridinyl]amino]benzoate is sourced from PubChem (CID 109215649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).