(2S)-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)-N-[6-(5-methyl-3-pyridinyl)-1,2-dihydropyridazin-3-yl]propanamide

C23H23N5O3 — CID 144972322

IUPAC(2S)-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)-N-[6-(5-methyl-3-pyridinyl)-1,2-dihydropyridazin-3-yl]propanamide
SMILESCc1cncc(C2=CC=C(NC(=O)[C@@H](C)c3cc(C)cc4c3C(=O)N(C)C4=O)NN2)c1
InChIInChI=1S/C23H23N5O3/c1-12-8-16(20-17(9-12)22(30)28(4)23(20)31)14(3)21(29)25-19-6-5-18(26-27-19)15-7-13(2)10-24-11-15/h5-11,14,26-27H,1-4H3,(H,25,29)/t14-/m0/s1
InChIKeyUNZKSGIVPUFWIX-AWEZNQCLSA-N
MW417.47 g/mol
LogP2.13
Rot. Bonds4

About (2S)-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)-N-[6-(5-methyl-3-pyridinyl)-1,2-dihydropyridazin-3-yl]propanamide

(2S)-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)-N-[6-(5-methyl-3-pyridinyl)-1,2-dihydropyridazin-3-yl]propanamide (PubChem CID 144972322) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is (2S)-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)-N-[6-(5-methyl-3-pyridinyl)-1,2-dihydropyridazin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)-N-[6-(5-methyl-3-pyridinyl)-1,2-dihydropyridazin-3-yl]propanamide
PubChem CID144972322
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name(2S)-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)-N-[6-(5-methyl-3-pyridinyl)-1,2-dihydropyridazin-3-yl]propanamide
SMILESCc1cncc(C2=CC=C(NC(=O)[C@@H](C)c3cc(C)cc4c3C(=O)N(C)C4=O)NN2)c1
InChIInChI=1S/C23H23N5O3/c1-12-8-16(20-17(9-12)22(30)28(4)23(20)31)14(3)21(29)25-19-6-5-18(26-27-19)15-7-13(2)10-24-11-15/h5-11,14,26-27H,1-4H3,(H,25,29)/t14-/m0/s1
InChIKeyUNZKSGIVPUFWIX-AWEZNQCLSA-N
XLogP2.13
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)-N-[6-(5-methyl-3-pyridinyl)-1,2-dihydropyridazin-3-yl]propanamide?
The IUPAC name of (2S)-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)-N-[6-(5-methyl-3-pyridinyl)-1,2-dihydropyridazin-3-yl]propanamide (CID 144972322) is (2S)-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)-N-[6-(5-methyl-3-pyridinyl)-1,2-dihydropyridazin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)-N-[6-(5-methyl-3-pyridinyl)-1,2-dihydropyridazin-3-yl]propanamide?
The canonical SMILES for (2S)-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)-N-[6-(5-methyl-3-pyridinyl)-1,2-dihydropyridazin-3-yl]propanamide is Cc1cncc(C2=CC=C(NC(=O)[C@@H](C)c3cc(C)cc4c3C(=O)N(C)C4=O)NN2)c1.
What is the InChIKey of (2S)-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)-N-[6-(5-methyl-3-pyridinyl)-1,2-dihydropyridazin-3-yl]propanamide?
The InChIKey is UNZKSGIVPUFWIX-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-12-8-16(20-17(9-12)22(30)28(4)23(20)31)14(3)21(29)25-19-6-5-18(26-27-19)15-7-13(2)10-24-11-15/h5-11,14,26-27H,1-4H3,(H,25,29)/t14-/m0/s1.
What are the key properties of (2S)-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)-N-[6-(5-methyl-3-pyridinyl)-1,2-dihydropyridazin-3-yl]propanamide?
(2S)-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)-N-[6-(5-methyl-3-pyridinyl)-1,2-dihydropyridazin-3-yl]propanamide has a molecular weight of 417.47 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,6-dimethyl-1,3-dioxoisoindol-4-yl)-N-[6-(5-methyl-3-pyridinyl)-1,2-dihydropyridazin-3-yl]propanamide is sourced from PubChem (CID 144972322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).