6-propan-2-yl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

C20H23N5O — CID 138380088

IUPAC6-propan-2-yl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCC(C)c1ccc(C#N)c(N2CCCN(C(=O)c3ccncc3)CC2)n1
InChIInChI=1S/C20H23N5O/c1-15(2)18-5-4-17(14-21)19(23-18)24-10-3-11-25(13-12-24)20(26)16-6-8-22-9-7-16/h4-9,15H,3,10-13H2,1-2H3
InChIKeyFGFQKMJHISYBDT-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.82
Rot. Bonds3

About 6-propan-2-yl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile

6-propan-2-yl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile (PubChem CID 138380088) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 6-propan-2-yl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-propan-2-yl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
PubChem CID138380088
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name6-propan-2-yl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile
SMILESCC(C)c1ccc(C#N)c(N2CCCN(C(=O)c3ccncc3)CC2)n1
InChIInChI=1S/C20H23N5O/c1-15(2)18-5-4-17(14-21)19(23-18)24-10-3-11-25(13-12-24)20(26)16-6-8-22-9-7-16/h4-9,15H,3,10-13H2,1-2H3
InChIKeyFGFQKMJHISYBDT-UHFFFAOYSA-N
XLogP2.82
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[4-(diethylamino)benzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 86850953
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
4-[4-[4-(3-cyano-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenoxy]benzamide
CID 56548995
4-acetyl-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 133455861
3-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
CID 133284104
(4-tert-butylphenyl)-[4-(2,6-dimethyl-5-propan-2-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 4667570
2-methoxy-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 87035188
2-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-6-propan-2-ylpyridine-3-carbonitrile
CID 133118044
1,3-di(propan-2-yl)-6-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyrimidine-2,4-dione
CID 53107645
2-[4-[2-(2-cyanophenyl)sulfanylbenzoyl]-1,4-diazepan-1-yl]pyridine-3-carbonitrile
CID 60575536
[4-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 71968127
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542

Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-propan-2-yl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile (CID 138380088) is 6-propan-2-yl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-propan-2-yl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-propan-2-yl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile is CC(C)c1ccc(C#N)c(N2CCCN(C(=O)c3ccncc3)CC2)n1.
What is the InChIKey of 6-propan-2-yl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
The InChIKey is FGFQKMJHISYBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-15(2)18-5-4-17(14-21)19(23-18)24-10-3-11-25(13-12-24)20(26)16-6-8-22-9-7-16/h4-9,15H,3,10-13H2,1-2H3.
What are the key properties of 6-propan-2-yl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile?
6-propan-2-yl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile has a molecular weight of 349.44 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 138380088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).