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

C21H26N4O3 — CID 169411859

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
SMILESCC(=O)NC[C@H]1[C@H]2CN(C(=O)CCc3nc4ccccc4[nH]3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H26N4O3/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/h2-5,14-15,18H,6-12H2,1H3,(H,22,26)(H,23,24)/t14-,15+,18+,21+/m0/s1
InChIKeyBLUUHYYJKQYYMP-JTQINKHRSA-N
MW382.46 g/mol
LogP1.64
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

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 (PubChem CID 169411859) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 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.

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
PubChem CID169411859
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
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
SMILESCC(=O)NC[C@H]1[C@H]2CN(C(=O)CCc3nc4ccccc4[nH]3)C[C@]23CC[C@H]1O3
InChIInChI=1S/C21H26N4O3/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/h2-5,14-15,18H,6-12H2,1H3,(H,22,26)(H,23,24)/t14-,15+,18+,21+/m0/s1
InChIKeyBLUUHYYJKQYYMP-JTQINKHRSA-N
XLogP1.64
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 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;formic acid
CID 171338743
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
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-[2-(2,4-dioxopyrimidin-1-yl)acetyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
CID 169414070
(2S)-1-acetyl-4-[3-(1H-benzimidazol-2-yl)propanoyl]-N-methylpiperazine-2-carboxamide
CID 125008235

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?
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 (CID 169411859) 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.
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?
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 is CC(=O)NC[C@H]1[C@H]2CN(C(=O)CCc3nc4ccccc4[nH]3)C[C@]23CC[C@H]1O3.
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?
The InChIKey is BLUUHYYJKQYYMP-JTQINKHRSA-N. The full InChI is InChI=1S/C21H26N4O3/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/h2-5,14-15,18H,6-12H2,1H3,(H,22,26)(H,23,24)/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?
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 has a molecular weight of 382.46 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 169411859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).