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

C19H23N7O3 — CID 118662877

IUPAC6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(2-methyltriazol-4-yl)methylamino]pyridazin-3-one
SMILESCOc1ccc([C@H]2C[C@@H]2COc2cc(NCc3cnn(C)n3)c(=O)n(C)n2)nc1
InChIInChI=1S/C19H23N7O3/c1-25-19(27)17(20-8-13-9-22-26(2)23-13)7-18(24-25)29-11-12-6-15(12)16-5-4-14(28-3)10-21-16/h4-5,7,9-10,12,15,20H,6,8,11H2,1-3H3/t12-,15+/m1/s1
InChIKeyVVEVDLJTAAFTKT-DOMZBBRYSA-N
MW397.44 g/mol
LogP1.11
Rot. Bonds8

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

6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(2-methyltriazol-4-yl)methylamino]pyridazin-3-one (PubChem CID 118662877) has the molecular formula C19H23N7O3 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-[(2-methyltriazol-4-yl)methylamino]pyridazin-3-one.

Molecular Properties

Compound Name6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(2-methyltriazol-4-yl)methylamino]pyridazin-3-one
PubChem CID118662877
Molecular FormulaC19H23N7O3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Name6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(2-methyltriazol-4-yl)methylamino]pyridazin-3-one
SMILESCOc1ccc([C@H]2C[C@@H]2COc2cc(NCc3cnn(C)n3)c(=O)n(C)n2)nc1
InChIInChI=1S/C19H23N7O3/c1-25-19(27)17(20-8-13-9-22-26(2)23-13)7-18(24-25)29-11-12-6-15(12)16-5-4-14(28-3)10-21-16/h4-5,7,9-10,12,15,20H,6,8,11H2,1-3H3/t12-,15+/m1/s1
InChIKeyVVEVDLJTAAFTKT-DOMZBBRYSA-N
XLogP1.11
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-[(2-methyltriazol-4-yl)methylamino]pyridazin-3-one?
The IUPAC name of 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(2-methyltriazol-4-yl)methylamino]pyridazin-3-one (CID 118662877) is 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(2-methyltriazol-4-yl)methylamino]pyridazin-3-one.
What is the SMILES notation for 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(2-methyltriazol-4-yl)methylamino]pyridazin-3-one?
The canonical SMILES for 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(2-methyltriazol-4-yl)methylamino]pyridazin-3-one is COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3cnn(C)n3)c(=O)n(C)n2)nc1.
What is the InChIKey of 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(2-methyltriazol-4-yl)methylamino]pyridazin-3-one?
The InChIKey is VVEVDLJTAAFTKT-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H23N7O3/c1-25-19(27)17(20-8-13-9-22-26(2)23-13)7-18(24-25)29-11-12-6-15(12)16-5-4-14(28-3)10-21-16/h4-5,7,9-10,12,15,20H,6,8,11H2,1-3H3/t12-,15+/m1/s1.
What are the key properties of 6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(2-methyltriazol-4-yl)methylamino]pyridazin-3-one?
6-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methyl-4-[(2-methyltriazol-4-yl)methylamino]pyridazin-3-one has a molecular weight of 397.44 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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-[(2-methyltriazol-4-yl)methylamino]pyridazin-3-one is sourced from PubChem (CID 118662877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).