tert-butyl N-[5-[6-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate

C21H33N3O3 — CID 102541843

IUPACtert-butyl N-[5-[6-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C21H33N3O3/c1-21(2,3)27-20(26)22-13-7-6-10-18(25)17-11-12-19(23-16-17)24-14-8-4-5-9-15-24/h11-12,16H,4-10,13-15H2,1-3H3,(H,22,26)
InChIKeySIQNRSAYHZIOER-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.34
Rot. Bonds7

About tert-butyl N-[5-[6-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate

tert-butyl N-[5-[6-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate (PubChem CID 102541843) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl N-[5-[6-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[6-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate
PubChem CID102541843
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl N-[5-[6-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)c1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C21H33N3O3/c1-21(2,3)27-20(26)22-13-7-6-10-18(25)17-11-12-19(23-16-17)24-14-8-4-5-9-15-24/h11-12,16H,4-10,13-15H2,1-3H3,(H,22,26)
InChIKeySIQNRSAYHZIOER-UHFFFAOYSA-N
XLogP4.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-(6-methyl-3-pyridinyl)-5-oxopentyl]carbamate
CID 102539098
tert-butyl N-[4-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-4-oxobutyl]carbamate
CID 102543130
tert-butyl N-[5-[6-(cyclopentylamino)-3-pyridinyl]-5-oxopentyl]carbamate
CID 102540471
tert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate
CID 102541875
tert-butyl N-[4-(6-amino-3-pyridinyl)-4-oxobutyl]carbamate
CID 102539652
tert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887655
tert-butyl N-[6-(azepan-1-yl)-3-pyridinyl]carbamate
CID 113015925
tert-butyl N-[4-oxo-4-(2-piperidin-1-yl-3-pyridinyl)butyl]carbamate
CID 102541529
tert-butyl N-cyclopropyl-N-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate
CID 102541114
tert-butyl N-[(6-piperidin-1-yl-3-pyridinyl)amino]carbamate
CID 151643186
tert-butyl N-[2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885588
6-piperidin-1-ylpyridine-3-carboxylic acid
CID 2794761

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[6-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[6-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate (CID 102541843) is tert-butyl N-[5-[6-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[6-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[6-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCCCC(=O)c1ccc(N2CCCCCC2)nc1.
What is the InChIKey of tert-butyl N-[5-[6-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate?
The InChIKey is SIQNRSAYHZIOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-21(2,3)27-20(26)22-13-7-6-10-18(25)17-11-12-19(23-16-17)24-14-8-4-5-9-15-24/h11-12,16H,4-10,13-15H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl N-[5-[6-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate?
tert-butyl N-[5-[6-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate has a molecular weight of 375.51 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[6-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate is sourced from PubChem (CID 102541843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).