6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyridazin-3-one

C20H23N5O4 — CID 86270671

IUPAC6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyridazin-3-one
SMILESCOc1ccc([C@H]2C[C@@H]2COc2cc(NCc3cc(C)no3)c(=O)n(C)n2)nc1
InChIInChI=1S/C20H23N5O4/c1-12-6-15(29-24-12)10-22-18-8-19(23-25(2)20(18)26)28-11-13-7-16(13)17-5-4-14(27-3)9-21-17/h4-6,8-9,13,16,22H,7,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyNYPXQFSAEKKVHA-CJNGLKHVSA-N
MW397.44 g/mol
LogP2.27
Rot. Bonds8

About 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyridazin-3-one

6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyridazin-3-one (PubChem CID 86270671) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyridazin-3-one
PubChem CID86270671
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyridazin-3-one
SMILESCOc1ccc([C@H]2C[C@@H]2COc2cc(NCc3cc(C)no3)c(=O)n(C)n2)nc1
InChIInChI=1S/C20H23N5O4/c1-12-6-15(29-24-12)10-22-18-8-19(23-25(2)20(18)26)28-11-13-7-16(13)17-5-4-14(27-3)9-21-17/h4-6,8-9,13,16,22H,7,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyNYPXQFSAEKKVHA-CJNGLKHVSA-N
XLogP2.27
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyridazin-3-one?
The IUPAC name of 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyridazin-3-one (CID 86270671) is 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyridazin-3-one.
What is the SMILES notation for 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyridazin-3-one?
The canonical SMILES for 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyridazin-3-one is COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3cc(C)no3)c(=O)n(C)n2)nc1.
What is the InChIKey of 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyridazin-3-one?
The InChIKey is NYPXQFSAEKKVHA-CJNGLKHVSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-12-6-15(29-24-12)10-22-18-8-19(23-25(2)20(18)26)28-11-13-7-16(13)17-5-4-14(27-3)9-21-17/h4-6,8-9,13,16,22H,7,10-11H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyridazin-3-one?
6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyridazin-3-one has a molecular weight of 397.44 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]pyridazin-3-one is sourced from PubChem (CID 86270671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).