(E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-en-1-one

C23H27N3O — CID 130272914

IUPAC(E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2cccc3c2CCNC3)C(c2ccccc2)C1
InChIInChI=1S/C23H27N3O/c1-25-14-15-26(22(17-25)19-6-3-2-4-7-19)23(27)11-10-18-8-5-9-20-16-24-13-12-21(18)20/h2-11,22,24H,12-17H2,1H3/b11-10+
InChIKeyPVDGZISKYAPOIN-ZHACJKMWSA-N
MW361.49 g/mol
LogP2.86
Rot. Bonds3

About (E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-en-1-one

(E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-en-1-one (PubChem CID 130272914) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is (E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-en-1-one
PubChem CID130272914
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name(E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-en-1-one
SMILESCN1CCN(C(=O)/C=C/c2cccc3c2CCNC3)C(c2ccccc2)C1
InChIInChI=1S/C23H27N3O/c1-25-14-15-26(22(17-25)19-6-3-2-4-7-19)23(27)11-10-18-8-5-9-20-16-24-13-12-21(18)20/h2-11,22,24H,12-17H2,1H3/b11-10+
InChIKeyPVDGZISKYAPOIN-ZHACJKMWSA-N
XLogP2.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-en-1-one (CID 130272914) is (E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-en-1-one is CN1CCN(C(=O)/C=C/c2cccc3c2CCNC3)C(c2ccccc2)C1.
What is the InChIKey of (E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-en-1-one?
The InChIKey is PVDGZISKYAPOIN-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H27N3O/c1-25-14-15-26(22(17-25)19-6-3-2-4-7-19)23(27)11-10-18-8-5-9-20-16-24-13-12-21(18)20/h2-11,22,24H,12-17H2,1H3/b11-10+.
What are the key properties of (E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-en-1-one?
(E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-en-1-one has a molecular weight of 361.49 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1,2,3,4-tetrahydroisoquinolin-5-yl)prop-2-en-1-one is sourced from PubChem (CID 130272914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).