formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(2-methylphenyl)acetamide

C25H32N4O5 — CID 171712847

IUPACformic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1CC(=O)NC[C@H]1[C@H]2CN(C(=O)Cc3nc[nH]c3C)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C24H30N4O3.CH2O2/c1-15-5-3-4-6-17(15)9-22(29)25-11-18-19-12-28(13-24(19)8-7-21(18)31-24)23(30)10-20-16(2)26-14-27-20;2-1-3/h3-6,14,18-19,21H,7-13H2,1-2H3,(H,25,29)(H,26,27);1H,(H,2,3)/t18-,19+,21+,24+;/m0./s1
InChIKeyPTWYFHWTQODZEW-GGCMYNLTSA-N
MW468.55 g/mol
LogP1.63
Rot. Bonds6

About formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(2-methylphenyl)acetamide

formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(2-methylphenyl)acetamide (PubChem CID 171712847) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound Nameformic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(2-methylphenyl)acetamide
PubChem CID171712847
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Nameformic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1CC(=O)NC[C@H]1[C@H]2CN(C(=O)Cc3nc[nH]c3C)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C24H30N4O3.CH2O2/c1-15-5-3-4-6-17(15)9-22(29)25-11-18-19-12-28(13-24(19)8-7-21(18)31-24)23(30)10-20-16(2)26-14-27-20;2-1-3/h3-6,14,18-19,21H,7-13H2,1-2H3,(H,25,29)(H,26,27);1H,(H,2,3)/t18-,19+,21+,24+;/m0./s1
InChIKeyPTWYFHWTQODZEW-GGCMYNLTSA-N
XLogP1.63
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(2-methylphenyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(2-methylphenyl)acetamide?
The IUPAC name of formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(2-methylphenyl)acetamide (CID 171712847) is formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(2-methylphenyl)acetamide.
What is the SMILES notation for formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(2-methylphenyl)acetamide?
The canonical SMILES for formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(2-methylphenyl)acetamide is Cc1ccccc1CC(=O)NC[C@H]1[C@H]2CN(C(=O)Cc3nc[nH]c3C)C[C@]23CC[C@H]1O3.O=CO.
What is the InChIKey of formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(2-methylphenyl)acetamide?
The InChIKey is PTWYFHWTQODZEW-GGCMYNLTSA-N. The full InChI is InChI=1S/C24H30N4O3.CH2O2/c1-15-5-3-4-6-17(15)9-22(29)25-11-18-19-12-28(13-24(19)8-7-21(18)31-24)23(30)10-20-16(2)26-14-27-20;2-1-3/h3-6,14,18-19,21H,7-13H2,1-2H3,(H,25,29)(H,26,27);1H,(H,2,3)/t18-,19+,21+,24+;/m0./s1.
What are the key properties of formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(2-methylphenyl)acetamide?
formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(2-methylphenyl)acetamide has a molecular weight of 468.55 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[[(1S,5S,6R,7R)-3-[2-(5-methyl-1H-imidazol-4-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 171712847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).