tert-butyl 4-[3-cyanopropylsulfonyl(pyridin-2-ylmethyl)amino]azepane-1-carboxylate

C21H32N4O4S — CID 86819529

IUPACtert-butyl 4-[3-cyanopropylsulfonyl(pyridin-2-ylmethyl)amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N(Cc2ccccn2)S(=O)(=O)CCCC#N)CC1
InChIInChI=1S/C21H32N4O4S/c1-21(2,3)29-20(26)24-14-8-10-19(11-15-24)25(17-18-9-4-6-13-23-18)30(27,28)16-7-5-12-22/h4,6,9,13,19H,5,7-8,10-11,14-17H2,1-3H3
InChIKeyOLWLDDBVTJSLHT-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.31
Rot. Bonds7

About tert-butyl 4-[3-cyanopropylsulfonyl(pyridin-2-ylmethyl)amino]azepane-1-carboxylate

tert-butyl 4-[3-cyanopropylsulfonyl(pyridin-2-ylmethyl)amino]azepane-1-carboxylate (PubChem CID 86819529) has the molecular formula C21H32N4O4S and a molecular weight of 436.58 g/mol. Its IUPAC name is tert-butyl 4-[3-cyanopropylsulfonyl(pyridin-2-ylmethyl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-cyanopropylsulfonyl(pyridin-2-ylmethyl)amino]azepane-1-carboxylate
PubChem CID86819529
Molecular FormulaC21H32N4O4S
Molecular Weight436.58 g/mol
Exact Mass436.21
IUPAC Nametert-butyl 4-[3-cyanopropylsulfonyl(pyridin-2-ylmethyl)amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N(Cc2ccccn2)S(=O)(=O)CCCC#N)CC1
InChIInChI=1S/C21H32N4O4S/c1-21(2,3)29-20(26)24-14-8-10-19(11-15-24)25(17-18-9-4-6-13-23-18)30(27,28)16-7-5-12-22/h4,6,9,13,19H,5,7-8,10-11,14-17H2,1-3H3
InChIKeyOLWLDDBVTJSLHT-UHFFFAOYSA-N
XLogP3.31
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426
tert-butyl 3-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]piperidine-1-carboxylate
CID 55441174
4-[cyclopropyl(pyridin-2-ylmethyl)sulfamoyl]butanoic acid
CID 60950649
tert-butyl 4-(2-pyridin-2-ylacetyl)piperidine-1-carboxylate
CID 46941819
tert-butyl (3S)-3-(pyridin-2-ylmethylsulfonylmethyl)piperidine-1-carboxylate
CID 97172528
tert-butyl 4-[[(2-pyridin-2-ylacetyl)amino]methyl]piperidine-1-carboxylate
CID 139805130
tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate
CID 59362085
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129005727
1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129473864
1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate
CID 162726373
4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile
CID 129343587

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-cyanopropylsulfonyl(pyridin-2-ylmethyl)amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-cyanopropylsulfonyl(pyridin-2-ylmethyl)amino]azepane-1-carboxylate (CID 86819529) is tert-butyl 4-[3-cyanopropylsulfonyl(pyridin-2-ylmethyl)amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-cyanopropylsulfonyl(pyridin-2-ylmethyl)amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-cyanopropylsulfonyl(pyridin-2-ylmethyl)amino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N(Cc2ccccn2)S(=O)(=O)CCCC#N)CC1.
What is the InChIKey of tert-butyl 4-[3-cyanopropylsulfonyl(pyridin-2-ylmethyl)amino]azepane-1-carboxylate?
The InChIKey is OLWLDDBVTJSLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O4S/c1-21(2,3)29-20(26)24-14-8-10-19(11-15-24)25(17-18-9-4-6-13-23-18)30(27,28)16-7-5-12-22/h4,6,9,13,19H,5,7-8,10-11,14-17H2,1-3H3.
What are the key properties of tert-butyl 4-[3-cyanopropylsulfonyl(pyridin-2-ylmethyl)amino]azepane-1-carboxylate?
tert-butyl 4-[3-cyanopropylsulfonyl(pyridin-2-ylmethyl)amino]azepane-1-carboxylate has a molecular weight of 436.58 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-cyanopropylsulfonyl(pyridin-2-ylmethyl)amino]azepane-1-carboxylate is sourced from PubChem (CID 86819529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).