4-[[5-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

C28H35N5O — CID 51350649

IUPAC4-[[5-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C28H35N5O/c29-16-21-2-4-22(5-3-21)18-33-20-30-17-26(33)19-31-6-1-7-32(9-8-31)27(34)28-13-23-10-24(14-28)12-25(11-23)15-28/h2-5,17,20,23-25H,1,6-15,18-19H2
InChIKeyXSUWRZPIYCYMEV-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.05
Rot. Bonds5

About 4-[[5-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 51350649) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is 4-[[5-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID51350649
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name4-[[5-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C28H35N5O/c29-16-21-2-4-22(5-3-21)18-33-20-30-17-26(33)19-31-6-1-7-32(9-8-31)27(34)28-13-23-10-24(14-28)12-25(11-23)15-28/h2-5,17,20,23-25H,1,6-15,18-19H2
InChIKeyXSUWRZPIYCYMEV-UHFFFAOYSA-N
XLogP4.05
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 51350649) is 4-[[5-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of 4-[[5-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is XSUWRZPIYCYMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c29-16-21-2-4-22(5-3-21)18-33-20-30-17-26(33)19-31-6-1-7-32(9-8-31)27(34)28-13-23-10-24(14-28)12-25(11-23)15-28/h2-5,17,20,23-25H,1,6-15,18-19H2.
What are the key properties of 4-[[5-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 457.62 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 51350649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).