tert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C29H39N5O5 — CID 146339977

IUPACtert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccnc(OCCN2CCN(OC(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C29H39N5O5/c1-29(2,3)38-28(36)32-20-24-9-10-25(21-32)34(24)23-11-12-30-26(19-23)37-18-17-31-13-15-33(16-14-31)39-27(35)22-7-5-4-6-8-22/h4-8,11-12,19,24-25H,9-10,13-18,20-21H2,1-3H3
InChIKeyQEYNPYPXYNLPQW-UHFFFAOYSA-N
MW537.66 g/mol
LogP3.44
Rot. Bonds7

About tert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 146339977) has the molecular formula C29H39N5O5 and a molecular weight of 537.66 g/mol. Its IUPAC name is tert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID146339977
Molecular FormulaC29H39N5O5
Molecular Weight537.66 g/mol
Exact Mass537.30
IUPAC Nametert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccnc(OCCN2CCN(OC(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C29H39N5O5/c1-29(2,3)38-28(36)32-20-24-9-10-25(21-32)34(24)23-11-12-30-26(19-23)37-18-17-31-13-15-33(16-14-31)39-27(35)22-7-5-4-6-8-22/h4-8,11-12,19,24-25H,9-10,13-18,20-21H2,1-3H3
InChIKeyQEYNPYPXYNLPQW-UHFFFAOYSA-N
XLogP3.44
TPSA87.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

tert-butyl 8-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 139531215
tert-butyl 8-[2-(3-hydroxycyclobutyl)oxy-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 139530896
tert-butyl 2-[2-[2-[2-[2-[2-[(4-bromo-2-pyridinyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;methane
CID 158264755
tert-butyl 8-[4-fluoro-3-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 176563467
tert-butyl 3-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 139576975
tert-butyl 3-(1-benzoyloxypiperidin-4-yl)oxyazetidine-1-carboxylate
CID 167218126
tert-butyl 3-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 168904014
tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate
CID 163839766
tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
1-tert-butyl-8-[2-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
CID 139531020
tert-butyl (1R,6S)-9-benzoyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 11558996
tert-butyl (3S)-4-[2-(2-methoxyethoxy)pyridine-4-carbonyl]-3-methylpiperazine-1-carboxylate
CID 124891577

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 146339977) is tert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(C1)N2c1ccnc(OCCN2CCN(OC(=O)c3ccccc3)CC2)c1.
What is the InChIKey of tert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is QEYNPYPXYNLPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5/c1-29(2,3)38-28(36)32-20-24-9-10-25(21-32)34(24)23-11-12-30-26(19-23)37-18-17-31-13-15-33(16-14-31)39-27(35)22-7-5-4-6-8-22/h4-8,11-12,19,24-25H,9-10,13-18,20-21H2,1-3H3.
What are the key properties of tert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 537.66 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 146339977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).