[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate

C15H19ClN4O4 — CID 156563063

IUPAC[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate
SMILESO=C(NC1CC2CCC1O2)O[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C15H19ClN4O4/c16-13-11(6-17-19-14(13)21)20-4-3-9(7-20)24-15(22)18-10-5-8-1-2-12(10)23-8/h6,8-10,12H,1-5,7H2,(H,18,22)(H,19,21)/t8?,9-,10?,12?/m1/s1
InChIKeyFJYKFLHRMICGHX-AGMYRQLPSA-N
MW354.79 g/mol
LogP1.05
Rot. Bonds3

About [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate

[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate (PubChem CID 156563063) has the molecular formula C15H19ClN4O4 and a molecular weight of 354.79 g/mol. Its IUPAC name is [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate.

Molecular Properties

Compound Name[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate
PubChem CID156563063
Molecular FormulaC15H19ClN4O4
Molecular Weight354.79 g/mol
Exact Mass354.11
IUPAC Name[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate
SMILESO=C(NC1CC2CCC1O2)O[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1
InChIInChI=1S/C15H19ClN4O4/c16-13-11(6-17-19-14(13)21)20-4-3-9(7-20)24-15(22)18-10-5-8-1-2-12(10)23-8/h6,8-10,12H,1-5,7H2,(H,18,22)(H,19,21)/t8?,9-,10?,12?/m1/s1
InChIKeyFJYKFLHRMICGHX-AGMYRQLPSA-N
XLogP1.05
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate?
The IUPAC name of [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate (CID 156563063) is [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate.
What is the SMILES notation for [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate?
The canonical SMILES for [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate is O=C(NC1CC2CCC1O2)O[C@@H]1CCN(c2cn[nH]c(=O)c2Cl)C1.
What is the InChIKey of [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate?
The InChIKey is FJYKFLHRMICGHX-AGMYRQLPSA-N. The full InChI is InChI=1S/C15H19ClN4O4/c16-13-11(6-17-19-14(13)21)20-4-3-9(7-20)24-15(22)18-10-5-8-1-2-12(10)23-8/h6,8-10,12H,1-5,7H2,(H,18,22)(H,19,21)/t8?,9-,10?,12?/m1/s1.
What are the key properties of [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate?
[(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate has a molecular weight of 354.79 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)pyrrolidin-3-yl] N-(7-oxabicyclo[2.2.1]heptan-2-yl)carbamate is sourced from PubChem (CID 156563063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).