4-[[5-[[4-(adamantane-1-carbonyl)-7-phenyl-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

C34H39N5O — CID 46937268

IUPAC4-[[5-[[4-(adamantane-1-carbonyl)-7-phenyl-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CCC2c2ccccc2)cc1
InChIInChI=1S/C34H39N5O/c35-20-25-6-8-26(9-7-25)22-39-24-36-21-31(39)23-38-13-12-37(11-10-32(38)30-4-2-1-3-5-30)33(40)34-17-27-14-28(18-34)16-29(15-27)19-34/h1-9,21,24,27-29,32H,10-19,22-23H2
InChIKeyKITKUQOXPMTFBP-UHFFFAOYSA-N
MW533.72 g/mol
LogP5.80
Rot. Bonds6

About 4-[[5-[[4-(adamantane-1-carbonyl)-7-phenyl-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[4-(adamantane-1-carbonyl)-7-phenyl-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 46937268) has the molecular formula C34H39N5O and a molecular weight of 533.72 g/mol. Its IUPAC name is 4-[[5-[[4-(adamantane-1-carbonyl)-7-phenyl-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[4-(adamantane-1-carbonyl)-7-phenyl-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID46937268
Molecular FormulaC34H39N5O
Molecular Weight533.72 g/mol
Exact Mass533.32
IUPAC Name4-[[5-[[4-(adamantane-1-carbonyl)-7-phenyl-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CCC2c2ccccc2)cc1
InChIInChI=1S/C34H39N5O/c35-20-25-6-8-26(9-7-25)22-39-24-36-21-31(39)23-38-13-12-37(11-10-32(38)30-4-2-1-3-5-30)33(40)34-17-27-14-28(18-34)16-29(15-27)19-34/h1-9,21,24,27-29,32H,10-19,22-23H2
InChIKeyKITKUQOXPMTFBP-UHFFFAOYSA-N
XLogP5.80
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 55.80
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)-7-phenyl-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[4-(adamantane-1-carbonyl)-7-phenyl-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 46937268) is 4-[[5-[[4-(adamantane-1-carbonyl)-7-phenyl-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[4-(adamantane-1-carbonyl)-7-phenyl-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[4-(adamantane-1-carbonyl)-7-phenyl-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CCC2c2ccccc2)cc1.
What is the InChIKey of 4-[[5-[[4-(adamantane-1-carbonyl)-7-phenyl-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is KITKUQOXPMTFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O/c35-20-25-6-8-26(9-7-25)22-39-24-36-21-31(39)23-38-13-12-37(11-10-32(38)30-4-2-1-3-5-30)33(40)34-17-27-14-28(18-34)16-29(15-27)19-34/h1-9,21,24,27-29,32H,10-19,22-23H2.
What are the key properties of 4-[[5-[[4-(adamantane-1-carbonyl)-7-phenyl-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[4-(adamantane-1-carbonyl)-7-phenyl-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 533.72 g/mol, XLogP of 5.80, 6 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)-7-phenyl-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 46937268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).