(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]prop-2-enamide

About (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]prop-2-enamide

(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]prop-2-enamide (PubChem CID 126568757) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name	(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]prop-2-enamide
PubChem CID	126568757
Molecular Formula	C25H27N5O2
Molecular Weight	429.52 g/mol
Exact Mass	429.22
IUPAC Name	(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]prop-2-enamide
SMILES	Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3C4CCC3COC4)cc2)cn1
InChI	InChI=1S/C25H27N5O2/c1-29-15-20(13-27-29)24-10-11-26-12-19(24)4-9-25(31)28-21-5-2-18(3-6-21)14-30-22-7-8-23(30)17-32-16-22/h2-6,9-13,15,22-23H,7-8,14,16-17H2,1H3,(H,28,31)/b9-4+
InChIKey	MRSAAOGDVNDADH-RUDMXATFSA-N
XLogP	3.50
TPSA	72.28 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]prop-2-enamide (CID 126568757) is (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]prop-2-enamide is Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(CN3C4CCC3COC4)cc2)cn1.

What is the InChIKey of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]prop-2-enamide?

The InChIKey is MRSAAOGDVNDADH-RUDMXATFSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-29-15-20(13-27-29)24-10-11-26-12-19(24)4-9-25(31)28-21-5-2-18(3-6-21)14-30-22-7-8-23(30)17-32-16-22/h2-6,9-13,15,22-23H,7-8,14,16-17H2,1H3,(H,28,31)/b9-4+.

What are the key properties of (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]prop-2-enamide?

(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 429.52 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126568757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).