tert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate

C21H33N3O3 — CID 102541875

IUPACtert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)c1cccnc1N1CCCCCC1
InChIInChI=1S/C21H33N3O3/c1-21(2,3)27-20(26)23-13-7-6-12-18(25)17-11-10-14-22-19(17)24-15-8-4-5-9-16-24/h10-11,14H,4-9,12-13,15-16H2,1-3H3,(H,23,26)
InChIKeyIACVOZWKWXGAIX-UHFFFAOYSA-N
MW375.51 g/mol
LogP4.34
Rot. Bonds7

About tert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate

tert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate (PubChem CID 102541875) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate
PubChem CID102541875
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)c1cccnc1N1CCCCCC1
InChIInChI=1S/C21H33N3O3/c1-21(2,3)27-20(26)23-13-7-6-12-18(25)17-11-10-14-22-19(17)24-15-8-4-5-9-16-24/h10-11,14H,4-9,12-13,15-16H2,1-3H3,(H,23,26)
InChIKeyIACVOZWKWXGAIX-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-[4-oxo-4-(2-piperidin-1-yl-3-pyridinyl)butyl]carbamate
CID 102541529
tert-butyl 4-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102541747
tert-butyl N-[4-[2-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-4-oxobutyl]carbamate
CID 102541910
tert-butyl N-[5-(2-ethoxy-3-pyridinyl)-5-oxopentyl]carbamate
CID 102539404
tert-butyl N-[5-(2-tert-butylsulfanyl-3-pyridinyl)-5-oxopentyl]carbamate
CID 102542254
tert-butyl N-[5-[6-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate
CID 102541843
tert-butyl N-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-pyridinyl]carbamate
CID 102540666
tert-butyl N-methyl-N-[3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-2-pyridinyl]carbamate
CID 102540759
tert-butyl N-[4-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-4-oxobutyl]carbamate
CID 102543130
tert-butyl N-[4-[2-(diethylamino)-3-pyridinyl]-4-oxobutyl]carbamate
CID 102539931
tert-butyl N-[4-oxo-4-(2-phenoxy-3-pyridinyl)butyl]carbamate
CID 102539566
tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 164715475

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate (CID 102541875) is tert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate is CC(C)(C)OC(=O)NCCCCC(=O)c1cccnc1N1CCCCCC1.
What is the InChIKey of tert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate?
The InChIKey is IACVOZWKWXGAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-21(2,3)27-20(26)23-13-7-6-12-18(25)17-11-10-14-22-19(17)24-15-8-4-5-9-16-24/h10-11,14H,4-9,12-13,15-16H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl N-[5-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate?
tert-butyl N-[5-[2-(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-[2-(azepan-1-yl)-3-pyridinyl]-5-oxopentyl]carbamate is sourced from PubChem (CID 102541875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).