tert-butyl N-[8-[3-[3-chloro-4-methyl-N-(piperidine-4-carbonyl)anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C28H43ClN4O3 — CID 89473003

IUPACtert-butyl N-[8-[3-[3-chloro-4-methyl-N-(piperidine-4-carbonyl)anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCc1ccc(N(CCCN2C3CCC2CC(NC(=O)OC(C)(C)C)C3)C(=O)C2CCNCC2)cc1Cl
InChIInChI=1S/C28H43ClN4O3/c1-19-6-7-24(18-25(19)29)33(26(34)20-10-12-30-13-11-20)15-5-14-32-22-8-9-23(32)17-21(16-22)31-27(35)36-28(2,3)4/h6-7,18,20-23,30H,5,8-17H2,1-4H3,(H,31,35)
InChIKeyIERPZIUPJQORHV-UHFFFAOYSA-N
MW519.13 g/mol
LogP4.89
Rot. Bonds7

About tert-butyl N-[8-[3-[3-chloro-4-methyl-N-(piperidine-4-carbonyl)anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[8-[3-[3-chloro-4-methyl-N-(piperidine-4-carbonyl)anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 89473003) has the molecular formula C28H43ClN4O3 and a molecular weight of 519.13 g/mol. Its IUPAC name is tert-butyl N-[8-[3-[3-chloro-4-methyl-N-(piperidine-4-carbonyl)anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[8-[3-[3-chloro-4-methyl-N-(piperidine-4-carbonyl)anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID89473003
Molecular FormulaC28H43ClN4O3
Molecular Weight519.13 g/mol
Exact Mass518.30
IUPAC Nametert-butyl N-[8-[3-[3-chloro-4-methyl-N-(piperidine-4-carbonyl)anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCc1ccc(N(CCCN2C3CCC2CC(NC(=O)OC(C)(C)C)C3)C(=O)C2CCNCC2)cc1Cl
InChIInChI=1S/C28H43ClN4O3/c1-19-6-7-24(18-25(19)29)33(26(34)20-10-12-30-13-11-20)15-5-14-32-22-8-9-23(32)17-21(16-22)31-27(35)36-28(2,3)4/h6-7,18,20-23,30H,5,8-17H2,1-4H3,(H,31,35)
InChIKeyIERPZIUPJQORHV-UHFFFAOYSA-N
XLogP4.89
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.13
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8-[3-[3-chloro-4-methyl-N-(piperidine-4-carbonyl)anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[8-[3-[3-chloro-4-methyl-N-(piperidine-4-carbonyl)anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 89473003) is tert-butyl N-[8-[3-[3-chloro-4-methyl-N-(piperidine-4-carbonyl)anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[8-[3-[3-chloro-4-methyl-N-(piperidine-4-carbonyl)anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[8-[3-[3-chloro-4-methyl-N-(piperidine-4-carbonyl)anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is Cc1ccc(N(CCCN2C3CCC2CC(NC(=O)OC(C)(C)C)C3)C(=O)C2CCNCC2)cc1Cl.
What is the InChIKey of tert-butyl N-[8-[3-[3-chloro-4-methyl-N-(piperidine-4-carbonyl)anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is IERPZIUPJQORHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43ClN4O3/c1-19-6-7-24(18-25(19)29)33(26(34)20-10-12-30-13-11-20)15-5-14-32-22-8-9-23(32)17-21(16-22)31-27(35)36-28(2,3)4/h6-7,18,20-23,30H,5,8-17H2,1-4H3,(H,31,35).
What are the key properties of tert-butyl N-[8-[3-[3-chloro-4-methyl-N-(piperidine-4-carbonyl)anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
tert-butyl N-[8-[3-[3-chloro-4-methyl-N-(piperidine-4-carbonyl)anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 519.13 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[8-[3-[3-chloro-4-methyl-N-(piperidine-4-carbonyl)anilino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 89473003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).