1'-ethyl-N-(2-methyl-3-pyridinyl)spiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-carboxamide

C25H28N2O2 — CID 123788920

IUPAC1'-ethyl-N-(2-methyl-3-pyridinyl)spiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-carboxamide
SMILESCCC12CCC3(CO3)CC1CC=Cc1cc(C(=O)Nc3cccnc3C)ccc12
InChIInChI=1S/C25H28N2O2/c1-3-25-12-11-24(16-29-24)15-20(25)7-4-6-18-14-19(9-10-21(18)25)23(28)27-22-8-5-13-26-17(22)2/h4-6,8-10,13-14,20H,3,7,11-12,15-16H2,1-2H3,(H,27,28)
InChIKeyXSQUHPRFVRUWJN-UHFFFAOYSA-N
MW388.51 g/mol
LogP5.28
Rot. Bonds3

About 1'-ethyl-N-(2-methyl-3-pyridinyl)spiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-carboxamide

1'-ethyl-N-(2-methyl-3-pyridinyl)spiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-carboxamide (PubChem CID 123788920) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1'-ethyl-N-(2-methyl-3-pyridinyl)spiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-carboxamide.

Molecular Properties

Compound Name1'-ethyl-N-(2-methyl-3-pyridinyl)spiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-carboxamide
PubChem CID123788920
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name1'-ethyl-N-(2-methyl-3-pyridinyl)spiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-carboxamide
SMILESCCC12CCC3(CO3)CC1CC=Cc1cc(C(=O)Nc3cccnc3C)ccc12
InChIInChI=1S/C25H28N2O2/c1-3-25-12-11-24(16-29-24)15-20(25)7-4-6-18-14-19(9-10-21(18)25)23(28)27-22-8-5-13-26-17(22)2/h4-6,8-10,13-14,20H,3,7,11-12,15-16H2,1-2H3,(H,27,28)
InChIKeyXSQUHPRFVRUWJN-UHFFFAOYSA-N
XLogP5.28
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1'-ethyl-N-(2-methyl-3-pyridinyl)spiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-carboxamide with MolForge

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Related Compounds

1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene-5-carboxamide
CID 77137763
(7aS,9R,11aR)-11a-ethyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine-9,2'-oxirane]-3-carboxamide
CID 86671213
1-[(1'R,11'S)-1'-ethylspiro[1,3-dioxolane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-yl]-2-(2-methyl-3-pyridinyl)ethanone
CID 159593151
(1R,11S,13R)-13-ethenyl-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 163770350
(1S,11R,13S)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595348
(1S,11R,13R)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595302
1-ethyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 77474127
(1S,11R,13S)-13-(ethoxymethyl)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595272
11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide
CID 77430636
(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide
CID 66549546
(1R,11R,13R)-1-benzyl-13-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595346
11a-benzyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-9,2'-oxirane]-2-carboxamide
CID 123875904

Frequently Asked Questions

What is the IUPAC name of 1'-ethyl-N-(2-methyl-3-pyridinyl)spiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-carboxamide?
The IUPAC name of 1'-ethyl-N-(2-methyl-3-pyridinyl)spiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-carboxamide (CID 123788920) is 1'-ethyl-N-(2-methyl-3-pyridinyl)spiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-carboxamide.
What is the SMILES notation for 1'-ethyl-N-(2-methyl-3-pyridinyl)spiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-carboxamide?
The canonical SMILES for 1'-ethyl-N-(2-methyl-3-pyridinyl)spiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-carboxamide is CCC12CCC3(CO3)CC1CC=Cc1cc(C(=O)Nc3cccnc3C)ccc12.
What is the InChIKey of 1'-ethyl-N-(2-methyl-3-pyridinyl)spiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-carboxamide?
The InChIKey is XSQUHPRFVRUWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-3-25-12-11-24(16-29-24)15-20(25)7-4-6-18-14-19(9-10-21(18)25)23(28)27-22-8-5-13-26-17(22)2/h4-6,8-10,13-14,20H,3,7,11-12,15-16H2,1-2H3,(H,27,28).
What are the key properties of 1'-ethyl-N-(2-methyl-3-pyridinyl)spiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-carboxamide?
1'-ethyl-N-(2-methyl-3-pyridinyl)spiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-ethyl-N-(2-methyl-3-pyridinyl)spiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-carboxamide is sourced from PubChem (CID 123788920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).