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

C22H28N4O5 — CID 171338743

IUPACN-[[(1S,5S,6R,7R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid
SMILESCC(=O)NC[C@H]1[C@H]2CN(C(=O)CCc3nc4ccccc4[nH]3)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C21H26N4O3.CH2O2/c1-13(26)22-10-14-15-11-25(12-21(15)9-8-18(14)28-21)20(27)7-6-19-23-16-4-2-3-5-17(16)24-19;2-1-3/h2-5,14-15,18H,6-12H2,1H3,(H,22,26)(H,23,24);1H,(H,2,3)/t14-,15+,18+,21+;/m0./s1
InChIKeyKIHZJPAJLGRZDB-GXHJDZEUSA-N
MW428.49 g/mol
LogP1.34
Rot. Bonds5

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

N-[[(1S,5S,6R,7R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid (PubChem CID 171338743) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid
PubChem CID171338743
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC NameN-[[(1S,5S,6R,7R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid
SMILESCC(=O)NC[C@H]1[C@H]2CN(C(=O)CCc3nc4ccccc4[nH]3)C[C@]23CC[C@H]1O3.O=CO
InChIInChI=1S/C21H26N4O3.CH2O2/c1-13(26)22-10-14-15-11-25(12-21(15)9-8-18(14)28-21)20(27)7-6-19-23-16-4-2-3-5-17(16)24-19;2-1-3/h2-5,14-15,18H,6-12H2,1H3,(H,22,26)(H,23,24);1H,(H,2,3)/t14-,15+,18+,21+;/m0./s1
InChIKeyKIHZJPAJLGRZDB-GXHJDZEUSA-N
XLogP1.34
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N-[[(1S,5S,6R,7R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide
CID 169411859
N-[[(1S,5S,6R,7R)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]propanamide;formic acid
CID 171322315
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
N-[[(1S,5S,6R,7R)-3-(cyclopropanecarbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-1H-indole-2-carboxamide
CID 155508889
3-(1H-benzimidazol-2-yl)-1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 125021533
N-[[(1S,5S,6R,7R)-3-(4-methylpentanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]thiophene-2-carboxamide
CID 155498772
3-(1H-benzimidazol-2-yl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]propan-1-one
CID 91924706
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
1-[3-(1H-benzimidazol-2-yl)propanoyl]pyrrolidine-3-sulfonamide
CID 154738785
3-(1H-benzimidazol-2-yl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 154735503
formic acid;2-methyl-N-[[(1S,5S,6R,7R)-3-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]pyrazole-3-carboxamide
CID 171339730
N-[[(1S,5S,6R,7R)-3-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
CID 169414070

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5S,6R,7R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid (CID 171338743) is N-[[(1S,5S,6R,7R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid is CC(=O)NC[C@H]1[C@H]2CN(C(=O)CCc3nc4ccccc4[nH]3)C[C@]23CC[C@H]1O3.O=CO.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid?
The InChIKey is KIHZJPAJLGRZDB-GXHJDZEUSA-N. The full InChI is InChI=1S/C21H26N4O3.CH2O2/c1-13(26)22-10-14-15-11-25(12-21(15)9-8-18(14)28-21)20(27)7-6-19-23-16-4-2-3-5-17(16)24-19;2-1-3/h2-5,14-15,18H,6-12H2,1H3,(H,22,26)(H,23,24);1H,(H,2,3)/t14-,15+,18+,21+;/m0./s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid?
N-[[(1S,5S,6R,7R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid has a molecular weight of 428.49 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]acetamide;formic acid is sourced from PubChem (CID 171338743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).