4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile

C28H29N5O2 — CID 110201897

IUPAC4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCCN(Cc3ccncc3)C(c3ccccc3)CC(=O)NCC2)cc1
InChIInChI=1S/C28H29N5O2/c29-20-22-7-9-25(10-8-22)28(35)32-16-4-17-33(21-23-11-13-30-14-12-23)26(19-27(34)31-15-18-32)24-5-2-1-3-6-24/h1-3,5-14,26H,4,15-19,21H2,(H,31,34)
InChIKeyLCVIIOFKIXQBIS-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.55
Rot. Bonds4

About 4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile

4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile (PubChem CID 110201897) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile
PubChem CID110201897
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCCN(Cc3ccncc3)C(c3ccccc3)CC(=O)NCC2)cc1
InChIInChI=1S/C28H29N5O2/c29-20-22-7-9-25(10-8-22)28(35)32-16-4-17-33(21-23-11-13-30-14-12-23)26(19-27(34)31-15-18-32)24-5-2-1-3-6-24/h1-3,5-14,26H,4,15-19,21H2,(H,31,34)
InChIKeyLCVIIOFKIXQBIS-UHFFFAOYSA-N
XLogP3.55
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dimethoxybenzoyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201901
1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201902
ethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate
CID 110201970
7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one
CID 110201976
1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201957
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201982
1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201942
4-(1-benzylpyrrolidin-2-yl)benzonitrile
CID 164673724
4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one
CID 163310756
4-(3-oxopiperazine-1-carbonyl)benzonitrile
CID 24699494
8-acetyl-1-(1-methyl-6-oxopyridine-3-carbonyl)-7-phenyl-1,4,8-triazacycloundecan-5-one
CID 131902123
4-(azepane-1-carbonyl)benzonitrile
CID 7964092

Frequently Asked Questions

What is the IUPAC name of 4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile?
The IUPAC name of 4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile (CID 110201897) is 4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCCN(Cc3ccncc3)C(c3ccccc3)CC(=O)NCC2)cc1.
What is the InChIKey of 4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile?
The InChIKey is LCVIIOFKIXQBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c29-20-22-7-9-25(10-8-22)28(35)32-16-4-17-33(21-23-11-13-30-14-12-23)26(19-27(34)31-15-18-32)24-5-2-1-3-6-24/h1-3,5-14,26H,4,15-19,21H2,(H,31,34).
What are the key properties of 4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile?
4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile has a molecular weight of 467.57 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile is sourced from PubChem (CID 110201897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).