(E)-3-[3-(1-methylindazol-6-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one

C20H20N4O2 — CID 164617429

IUPAC(E)-3-[3-(1-methylindazol-6-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESCn1ncc2ccc(-c3cnccc3/C=C/C(=O)N3CCOCC3)cc21
InChIInChI=1S/C20H20N4O2/c1-23-19-12-16(2-3-17(19)13-22-23)18-14-21-7-6-15(18)4-5-20(25)24-8-10-26-11-9-24/h2-7,12-14H,8-11H2,1H3/b5-4+
InChIKeyMMLXCPDWXAUAJI-SNAWJCMRSA-N
MW348.41 g/mol
LogP2.51
Rot. Bonds3

About (E)-3-[3-(1-methylindazol-6-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one

(E)-3-[3-(1-methylindazol-6-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 164617429) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is (E)-3-[3-(1-methylindazol-6-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[3-(1-methylindazol-6-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID164617429
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name(E)-3-[3-(1-methylindazol-6-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESCn1ncc2ccc(-c3cnccc3/C=C/C(=O)N3CCOCC3)cc21
InChIInChI=1S/C20H20N4O2/c1-23-19-12-16(2-3-17(19)13-22-23)18-14-21-7-6-15(18)4-5-20(25)24-8-10-26-11-9-24/h2-7,12-14H,8-11H2,1H3/b5-4+
InChIKeyMMLXCPDWXAUAJI-SNAWJCMRSA-N
XLogP2.51
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-3-[3-(1-methylindazol-6-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[3-(1-methylindazol-6-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one (CID 164617429) is (E)-3-[3-(1-methylindazol-6-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-(1-methylindazol-6-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[3-(1-methylindazol-6-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one is Cn1ncc2ccc(-c3cnccc3/C=C/C(=O)N3CCOCC3)cc21.
What is the InChIKey of (E)-3-[3-(1-methylindazol-6-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is MMLXCPDWXAUAJI-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-23-19-12-16(2-3-17(19)13-22-23)18-14-21-7-6-15(18)4-5-20(25)24-8-10-26-11-9-24/h2-7,12-14H,8-11H2,1H3/b5-4+.
What are the key properties of (E)-3-[3-(1-methylindazol-6-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one?
(E)-3-[3-(1-methylindazol-6-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 348.41 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1-methylindazol-6-yl)-4-pyridinyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 164617429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).