1-tert-butyl-8-[2-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid

C30H41N5O5 — CID 139531020

IUPAC1-tert-butyl-8-[2-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(C)(C)C12CCC(CN(C(=O)O)C1)N2c1ccnc(OCCN2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C30H41N5O5/c1-29(2,3)30-11-9-25(20-34(22-30)27(36)37)35(30)24-10-12-31-26(19-24)39-18-17-32-13-15-33(16-14-32)28(38)40-21-23-7-5-4-6-8-23/h4-8,10,12,19,25H,9,11,13-18,20-22H2,1-3H3,(H,36,37)
InChIKeyNSKQOAHYGBFZTE-UHFFFAOYSA-N
MW551.69 g/mol
LogP4.16
Rot. Bonds7

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

1-tert-butyl-8-[2-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid (PubChem CID 139531020) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is 1-tert-butyl-8-[2-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-8-[2-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
PubChem CID139531020
Molecular FormulaC30H41N5O5
Molecular Weight551.69 g/mol
Exact Mass551.31
IUPAC Name1-tert-butyl-8-[2-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
SMILESCC(C)(C)C12CCC(CN(C(=O)O)C1)N2c1ccnc(OCCN2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C30H41N5O5/c1-29(2,3)30-11-9-25(20-34(22-30)27(36)37)35(30)24-10-12-31-26(19-24)39-18-17-32-13-15-33(16-14-32)28(38)40-21-23-7-5-4-6-8-23/h4-8,10,12,19,25H,9,11,13-18,20-22H2,1-3H3,(H,36,37)
InChIKeyNSKQOAHYGBFZTE-UHFFFAOYSA-N
XLogP4.16
TPSA98.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

benzyl 4-[2-[[4-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;benzyl 4-[2-[[4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate;4-bromo-6-chloropyridazin-3-amine
CID 167712823
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 8-[2-[2-(4-benzoyloxypiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 146339977
benzyl 4-[(1-methylcyclopropyl)methyl]piperazine-1-carboxylate
CID 167628584
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
CID 143025575
CID 143025575
4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperazine-1-carboxylic acid
CID 174208820
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-pentylpiperazine-1-carboxylate
CID 20795377
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
benzyl 4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]piperazine-1-carboxylate
CID 166694268

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-8-[2-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
The IUPAC name of 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) is 1-tert-butyl-8-[2-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-8-[2-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-8-[2-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid is CC(C)(C)C12CCC(CN(C(=O)O)C1)N2c1ccnc(OCCN2CCN(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of 1-tert-butyl-8-[2-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
The InChIKey is NSKQOAHYGBFZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O5/c1-29(2,3)30-11-9-25(20-34(22-30)27(36)37)35(30)24-10-12-31-26(19-24)39-18-17-32-13-15-33(16-14-32)28(38)40-21-23-7-5-4-6-8-23/h4-8,10,12,19,25H,9,11,13-18,20-22H2,1-3H3,(H,36,37).
What are the key properties of 1-tert-butyl-8-[2-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid?
1-tert-butyl-8-[2-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid has a molecular weight of 551.69 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-8-[2-[2-(4-phenylmethoxycarbonylpiperazin-1-yl)ethoxy]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid is sourced from PubChem (CID 139531020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).