(E)-N-[4-[(3-methylmorpholin-4-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

C24H27N5O2 — CID 126568746

IUPAC(E)-N-[4-[(3-methylmorpholin-4-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCC1COCCN1Cc1ccc(NC(=O)/C=C/c2cnccc2-c2cnn(C)c2)cc1
InChIInChI=1S/C24H27N5O2/c1-18-17-31-12-11-29(18)15-19-3-6-22(7-4-19)27-24(30)8-5-20-13-25-10-9-23(20)21-14-26-28(2)16-21/h3-10,13-14,16,18H,11-12,15,17H2,1-2H3,(H,27,30)/b8-5+
InChIKeyBSOKQZFUZVLTAW-VMPITWQZSA-N
MW417.51 g/mol
LogP3.35
Rot. Bonds6

About (E)-N-[4-[(3-methylmorpholin-4-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

(E)-N-[4-[(3-methylmorpholin-4-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (PubChem CID 126568746) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (E)-N-[4-[(3-methylmorpholin-4-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(3-methylmorpholin-4-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
PubChem CID126568746
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name(E)-N-[4-[(3-methylmorpholin-4-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCC1COCCN1Cc1ccc(NC(=O)/C=C/c2cnccc2-c2cnn(C)c2)cc1
InChIInChI=1S/C24H27N5O2/c1-18-17-31-12-11-29(18)15-19-3-6-22(7-4-19)27-24(30)8-5-20-13-25-10-9-23(20)21-14-26-28(2)16-21/h3-10,13-14,16,18H,11-12,15,17H2,1-2H3,(H,27,30)/b8-5+
InChIKeyBSOKQZFUZVLTAW-VMPITWQZSA-N
XLogP3.35
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.35
H-Bond Donors ≤ 51
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 (E)-N-[4-[(3-methylmorpholin-4-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-[(3-methylmorpholin-4-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (CID 126568746) is (E)-N-[4-[(3-methylmorpholin-4-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(3-methylmorpholin-4-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(3-methylmorpholin-4-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is CC1COCCN1Cc1ccc(NC(=O)/C=C/c2cnccc2-c2cnn(C)c2)cc1.
What is the InChIKey of (E)-N-[4-[(3-methylmorpholin-4-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The InChIKey is BSOKQZFUZVLTAW-VMPITWQZSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-18-17-31-12-11-29(18)15-19-3-6-22(7-4-19)27-24(30)8-5-20-13-25-10-9-23(20)21-14-26-28(2)16-21/h3-10,13-14,16,18H,11-12,15,17H2,1-2H3,(H,27,30)/b8-5+.
What are the key properties of (E)-N-[4-[(3-methylmorpholin-4-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
(E)-N-[4-[(3-methylmorpholin-4-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide has a molecular weight of 417.51 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(3-methylmorpholin-4-yl)methyl]phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 126568746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).