formic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C24H32N4O8 — CID 155938192

IUPACformic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCOc1cccc(CN2CC[C@@]34OCCN3C(=O)C[C@@H]24)c1OCCCn1ccnc1.O=CO.O=CO
InChIInChI=1S/C22H28N4O4.2CH2O2/c1-28-18-5-2-4-17(21(18)29-12-3-8-24-10-7-23-16-24)15-25-9-6-22-19(25)14-20(27)26(22)11-13-30-22;2*2-1-3/h2,4-5,7,10,16,19H,3,6,8-9,11-15H2,1H3;2*1H,(H,2,3)/t19-,22+;;/m1../s1
InChIKeyDWJUKWQKFPVEDE-GOOHIXEASA-N
MW504.54 g/mol
LogP1.30
Rot. Bonds8

About formic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

formic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155938192) has the molecular formula C24H32N4O8 and a molecular weight of 504.54 g/mol. Its IUPAC name is formic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Nameformic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155938192
Molecular FormulaC24H32N4O8
Molecular Weight504.54 g/mol
Exact Mass504.22
IUPAC Nameformic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESCOc1cccc(CN2CC[C@@]34OCCN3C(=O)C[C@@H]24)c1OCCCn1ccnc1.O=CO.O=CO
InChIInChI=1S/C22H28N4O4.2CH2O2/c1-28-18-5-2-4-17(21(18)29-12-3-8-24-10-7-23-16-24)15-25-9-6-22-19(25)14-20(27)26(22)11-13-30-22;2*2-1-3/h2,4-5,7,10,16,19H,3,6,8-9,11-15H2,1H3;2*1H,(H,2,3)/t19-,22+;;/m1../s1
InChIKeyDWJUKWQKFPVEDE-GOOHIXEASA-N
XLogP1.30
TPSA143.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze formic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of formic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of formic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155938192) is formic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for formic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for formic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is COc1cccc(CN2CC[C@@]34OCCN3C(=O)C[C@@H]24)c1OCCCn1ccnc1.O=CO.O=CO.
What is the InChIKey of formic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is DWJUKWQKFPVEDE-GOOHIXEASA-N. The full InChI is InChI=1S/C22H28N4O4.2CH2O2/c1-28-18-5-2-4-17(21(18)29-12-3-8-24-10-7-23-16-24)15-25-9-6-22-19(25)14-20(27)26(22)11-13-30-22;2*2-1-3/h2,4-5,7,10,16,19H,3,6,8-9,11-15H2,1H3;2*1H,(H,2,3)/t19-,22+;;/m1../s1.
What are the key properties of formic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
formic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 504.54 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(1S,8R)-9-[[2-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155938192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).