(Z)-but-2-enedioic acid;2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one

C25H27N3O5 — CID 11583223

IUPAC(Z)-but-2-enedioic acid;2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one
SMILESC[C@@H]1CCCN1CCc1ccc2cc(-n3ncccc3=O)ccc2c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H23N3O.C4H4O4/c1-16-4-3-12-23(16)13-10-17-6-7-19-15-20(9-8-18(19)14-17)24-21(25)5-2-11-22-24;5-3(6)1-2-4(7)8/h2,5-9,11,14-16H,3-4,10,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m1./s1
InChIKeyCGHPEBRATKQKIQ-MLCLTIQSSA-N
MW449.51 g/mol
LogP3.12
Rot. Bonds6

About (Z)-but-2-enedioic acid;2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one

(Z)-but-2-enedioic acid;2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one (PubChem CID 11583223) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one
PubChem CID11583223
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(Z)-but-2-enedioic acid;2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one
SMILESC[C@@H]1CCCN1CCc1ccc2cc(-n3ncccc3=O)ccc2c1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H23N3O.C4H4O4/c1-16-4-3-12-23(16)13-10-17-6-7-19-15-20(9-8-18(19)14-17)24-21(25)5-2-11-22-24;5-3(6)1-2-4(7)8/h2,5-9,11,14-16H,3-4,10,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m1./s1
InChIKeyCGHPEBRATKQKIQ-MLCLTIQSSA-N
XLogP3.12
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one?
The IUPAC name of (Z)-but-2-enedioic acid;2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one (CID 11583223) is (Z)-but-2-enedioic acid;2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one?
The canonical SMILES for (Z)-but-2-enedioic acid;2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one is C[C@@H]1CCCN1CCc1ccc2cc(-n3ncccc3=O)ccc2c1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one?
The InChIKey is CGHPEBRATKQKIQ-MLCLTIQSSA-N. The full InChI is InChI=1S/C21H23N3O.C4H4O4/c1-16-4-3-12-23(16)13-10-17-6-7-19-15-20(9-8-18(19)14-17)24-21(25)5-2-11-22-24;5-3(6)1-2-4(7)8/h2,5-9,11,14-16H,3-4,10,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one?
(Z)-but-2-enedioic acid;2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one has a molecular weight of 449.51 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-[6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]naphthalen-2-yl]pyridazin-3-one is sourced from PubChem (CID 11583223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).