(E)-N-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide

C22H28N4O — CID 25385169

IUPAC(E)-N-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCN(C(=O)/C=C/c1cnn(C)c1)[C@H]1CCCN(C2Cc3ccccc3C2)C1
InChIInChI=1S/C22H28N4O/c1-24-15-17(14-23-24)9-10-22(27)25(2)20-8-5-11-26(16-20)21-12-18-6-3-4-7-19(18)13-21/h3-4,6-7,9-10,14-15,20-21H,5,8,11-13,16H2,1-2H3/b10-9+/t20-/m0/s1
InChIKeyRINSZLAFUDLULG-XTXLJPNXSA-N
MW364.49 g/mol
LogP2.52
Rot. Bonds4

About (E)-N-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 25385169) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is (E)-N-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID25385169
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name(E)-N-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCN(C(=O)/C=C/c1cnn(C)c1)[C@H]1CCCN(C2Cc3ccccc3C2)C1
InChIInChI=1S/C22H28N4O/c1-24-15-17(14-23-24)9-10-22(27)25(2)20-8-5-11-26(16-20)21-12-18-6-3-4-7-19(18)13-21/h3-4,6-7,9-10,14-15,20-21H,5,8,11-13,16H2,1-2H3/b10-9+/t20-/m0/s1
InChIKeyRINSZLAFUDLULG-XTXLJPNXSA-N
XLogP2.52
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 25385169) is (E)-N-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide is CN(C(=O)/C=C/c1cnn(C)c1)[C@H]1CCCN(C2Cc3ccccc3C2)C1.
What is the InChIKey of (E)-N-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is RINSZLAFUDLULG-XTXLJPNXSA-N. The full InChI is InChI=1S/C22H28N4O/c1-24-15-17(14-23-24)9-10-22(27)25(2)20-8-5-11-26(16-20)21-12-18-6-3-4-7-19(18)13-21/h3-4,6-7,9-10,14-15,20-21H,5,8,11-13,16H2,1-2H3/b10-9+/t20-/m0/s1.
What are the key properties of (E)-N-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 364.49 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3S)-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 25385169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).