tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate

C16H22N4O2 — CID 75365577

IUPACtert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cc(C#N)ccn2)CC1
InChIInChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20-8-4-7-19(9-10-20)14-11-13(12-17)5-6-18-14/h5-6,11H,4,7-10H2,1-3H3
InChIKeyYODWRULSTJVOKA-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.40
Rot. Bonds1

About tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate (PubChem CID 75365577) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
PubChem CID75365577
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Nametert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cc(C#N)ccn2)CC1
InChIInChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20-8-4-7-19(9-10-20)14-11-13(12-17)5-6-18-14/h5-6,11H,4,7-10H2,1-3H3
InChIKeyYODWRULSTJVOKA-UHFFFAOYSA-N
XLogP2.40
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
CID 24710920
tert-butyl (2R)-4-(4-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 97176975
tert-butyl (2S,4S)-4-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 67506629
tert-butyl 4-(3-cyanopyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 133283889
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-[4-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 167190323
tert-butyl 4-[(4-cyano-2-pyridinyl)sulfanyl]piperidine-1-carboxylate
CID 71303112
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
CID 133285940
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate (CID 75365577) is tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2cc(C#N)ccn2)CC1.
What is the InChIKey of tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate?
The InChIKey is YODWRULSTJVOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-16(2,3)22-15(21)20-8-4-7-19(9-10-20)14-11-13(12-17)5-6-18-14/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate has a molecular weight of 302.38 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 75365577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).