(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

C26H24N4O5 — CID 90698974

IUPAC(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
SMILESO=C(O)C1=CC[C@@H]2C(=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)/t21-/m1/s1
InChIKeyPZCNRROLTHKOKX-OAQYLSRUSA-N
MW472.50 g/mol
LogP2.78
Rot. Bonds8

About (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

(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 (PubChem CID 90698974) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90698974
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name(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
SMILESO=C(O)C1=CC[C@@H]2C(=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)/t21-/m1/s1
InChIKeyPZCNRROLTHKOKX-OAQYLSRUSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C1=CC[C@@H]2C(=Cc3cn4c5c(c(OCCOCc6ccccc6)nc4n3)CCC5)C(=O)N12.
What is the InChIKey of (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?
The InChIKey is PZCNRROLTHKOKX-OAQYLSRUSA-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)/t21-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 90698974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).