[(3aS,6aR)-5-[(6-chloropyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[(2S)-1,4-dioxan-2-yl]methanone

C16H21ClN4O3 — CID 171760063

IUPAC[(3aS,6aR)-5-[(6-chloropyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[(2S)-1,4-dioxan-2-yl]methanone
SMILESO=C([C@@H]1COCCO1)N1C[C@H]2CC(Nc3ccc(Cl)nn3)C[C@H]2C1
InChIInChI=1S/C16H21ClN4O3/c17-14-1-2-15(20-19-14)18-12-5-10-7-21(8-11(10)6-12)16(22)13-9-23-3-4-24-13/h1-2,10-13H,3-9H2,(H,18,20)/t10-,11+,12?,13-/m0/s1
InChIKeyREILLXIQURKUKX-HNGCFSAESA-N
MW352.82 g/mol
LogP1.19
Rot. Bonds3

About [(3aS,6aR)-5-[(6-chloropyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[(2S)-1,4-dioxan-2-yl]methanone

[(3aS,6aR)-5-[(6-chloropyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[(2S)-1,4-dioxan-2-yl]methanone (PubChem CID 171760063) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is [(3aS,6aR)-5-[(6-chloropyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[(2S)-1,4-dioxan-2-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-5-[(6-chloropyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[(2S)-1,4-dioxan-2-yl]methanone
PubChem CID171760063
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Name[(3aS,6aR)-5-[(6-chloropyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[(2S)-1,4-dioxan-2-yl]methanone
SMILESO=C([C@@H]1COCCO1)N1C[C@H]2CC(Nc3ccc(Cl)nn3)C[C@H]2C1
InChIInChI=1S/C16H21ClN4O3/c17-14-1-2-15(20-19-14)18-12-5-10-7-21(8-11(10)6-12)16(22)13-9-23-3-4-24-13/h1-2,10-13H,3-9H2,(H,18,20)/t10-,11+,12?,13-/m0/s1
InChIKeyREILLXIQURKUKX-HNGCFSAESA-N
XLogP1.19
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aS,6aR)-5-[(6-chloropyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[(2S)-1,4-dioxan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-5-[(6-chloropyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[(2S)-1,4-dioxan-2-yl]methanone?
The IUPAC name of [(3aS,6aR)-5-[(6-chloropyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[(2S)-1,4-dioxan-2-yl]methanone (CID 171760063) is [(3aS,6aR)-5-[(6-chloropyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[(2S)-1,4-dioxan-2-yl]methanone.
What is the SMILES notation for [(3aS,6aR)-5-[(6-chloropyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[(2S)-1,4-dioxan-2-yl]methanone?
The canonical SMILES for [(3aS,6aR)-5-[(6-chloropyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[(2S)-1,4-dioxan-2-yl]methanone is O=C([C@@H]1COCCO1)N1C[C@H]2CC(Nc3ccc(Cl)nn3)C[C@H]2C1.
What is the InChIKey of [(3aS,6aR)-5-[(6-chloropyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[(2S)-1,4-dioxan-2-yl]methanone?
The InChIKey is REILLXIQURKUKX-HNGCFSAESA-N. The full InChI is InChI=1S/C16H21ClN4O3/c17-14-1-2-15(20-19-14)18-12-5-10-7-21(8-11(10)6-12)16(22)13-9-23-3-4-24-13/h1-2,10-13H,3-9H2,(H,18,20)/t10-,11+,12?,13-/m0/s1.
What are the key properties of [(3aS,6aR)-5-[(6-chloropyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[(2S)-1,4-dioxan-2-yl]methanone?
[(3aS,6aR)-5-[(6-chloropyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[(2S)-1,4-dioxan-2-yl]methanone has a molecular weight of 352.82 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-5-[(6-chloropyridazin-3-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[(2S)-1,4-dioxan-2-yl]methanone is sourced from PubChem (CID 171760063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).