7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C26H24N4O5 — CID 68553317

IUPAC7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CCC2C(=Cc3cn4c5c(c(OCCOCc6ccccc6)nc4n3)CCC5)C(=O)N12
InChIInChI=1S/C26H24N4O5/c31-24-19(21-9-10-22(25(32)33)30(21)24)13-17-14-29-20-8-4-7-18(20)23(28-26(29)27-17)35-12-11-34-15-16-5-2-1-3-6-16/h1-3,5-6,10,13-14,21H,4,7-9,11-12,15H2,(H,32,33)
InChIKeyPZCNRROLTHKOKX-UHFFFAOYSA-N
MW472.50 g/mol
LogP2.78
Rot. Bonds8

About 7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 68553317) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID68553317
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CCC2C(=Cc3cn4c5c(c(OCCOCc6ccccc6)nc4n3)CCC5)C(=O)N12
InChIInChI=1S/C26H24N4O5/c31-24-19(21-9-10-22(25(32)33)30(21)24)13-17-14-29-20-8-4-7-18(20)23(28-26(29)27-17)35-12-11-34-15-16-5-2-1-3-6-16/h1-3,5-6,10,13-14,21H,4,7-9,11-12,15H2,(H,32,33)
InChIKeyPZCNRROLTHKOKX-UHFFFAOYSA-N
XLogP2.78
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5R)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 90698974
(5R)-7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 68703594
sodium;hydride;(6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 173093047
(6E)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 46182384
sodium (6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59229746
sodium (6E)-6-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 46182338
4-(2-phenylmethoxyethoxy)benzoic acid
CID 43532261
2-phenylmethoxyethyl cyclopropanecarboxylate
CID 21489661
2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]isoindole-1,3-dione
CID 147119845
2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-N-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethyl]isoindole-4-carboxamide
CID 164615010
phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
CID 138387446
4-methyl-2-(2-phenylmethoxyethoxy)-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 66901592

Frequently Asked Questions

What is the IUPAC name of 7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 68553317) is 7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=CCC2C(=Cc3cn4c5c(c(OCCOCc6ccccc6)nc4n3)CCC5)C(=O)N12.
What is the InChIKey of 7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is PZCNRROLTHKOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c31-24-19(21-9-10-22(25(32)33)30(21)24)13-17-14-29-20-8-4-7-18(20)23(28-26(29)27-17)35-12-11-34-15-16-5-2-1-3-6-16/h1-3,5-6,10,13-14,21H,4,7-9,11-12,15H2,(H,32,33).
What are the key properties of 7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 472.50 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxo-6-[[7-(2-phenylmethoxyethoxy)-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]methylidene]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 68553317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).