methyl (2S)-2-[5-cyclopropyl-3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate

C18H29N3O3 — CID 168984588

IUPACmethyl (2S)-2-[5-cyclopropyl-3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(CCN(C)C)cc(C2CC2)c1=O
InChIInChI=1S/C18H29N3O3/c1-12(2)10-16(18(23)24-5)21-17(22)15(13-6-7-13)11-14(19-21)8-9-20(3)4/h11-13,16H,6-10H2,1-5H3/t16-/m0/s1
InChIKeyMNWSYBIRAKQWJC-INIZCTEOSA-N
MW335.45 g/mol
LogP1.99
Rot. Bonds8

About methyl (2S)-2-[5-cyclopropyl-3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate

methyl (2S)-2-[5-cyclopropyl-3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate (PubChem CID 168984588) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl (2S)-2-[5-cyclopropyl-3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[5-cyclopropyl-3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate
PubChem CID168984588
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Namemethyl (2S)-2-[5-cyclopropyl-3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)n1nc(CCN(C)C)cc(C2CC2)c1=O
InChIInChI=1S/C18H29N3O3/c1-12(2)10-16(18(23)24-5)21-17(22)15(13-6-7-13)11-14(19-21)8-9-20(3)4/h11-13,16H,6-10H2,1-5H3/t16-/m0/s1
InChIKeyMNWSYBIRAKQWJC-INIZCTEOSA-N
XLogP1.99
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-cyclopropyl-3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[5-cyclopropyl-3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate (CID 168984588) is methyl (2S)-2-[5-cyclopropyl-3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[5-cyclopropyl-3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[5-cyclopropyl-3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)n1nc(CCN(C)C)cc(C2CC2)c1=O.
What is the InChIKey of methyl (2S)-2-[5-cyclopropyl-3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate?
The InChIKey is MNWSYBIRAKQWJC-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-12(2)10-16(18(23)24-5)21-17(22)15(13-6-7-13)11-14(19-21)8-9-20(3)4/h11-13,16H,6-10H2,1-5H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[5-cyclopropyl-3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate?
methyl (2S)-2-[5-cyclopropyl-3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate has a molecular weight of 335.45 g/mol, XLogP of 1.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[5-cyclopropyl-3-[2-(dimethylamino)ethyl]-6-oxopyridazin-1-yl]-4-methylpentanoate is sourced from PubChem (CID 168984588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).