6-ethynyl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one

C26H31N3O2 — CID 54583898

IUPAC6-ethynyl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
SMILESC#Cc1ccc2c(c1)CCN(CCCCN1CCN(c3ccccc3OC)CC1)C2=O
InChIInChI=1S/C26H31N3O2/c1-3-21-10-11-23-22(20-21)12-15-29(26(23)30)14-7-6-13-27-16-18-28(19-17-27)24-8-4-5-9-25(24)31-2/h1,4-5,8-11,20H,6-7,12-19H2,2H3
InChIKeyXKAIELUQYYUCFN-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.28
Rot. Bonds7

About 6-ethynyl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one

6-ethynyl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 54583898) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 6-ethynyl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-ethynyl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
PubChem CID54583898
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name6-ethynyl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one
SMILESC#Cc1ccc2c(c1)CCN(CCCCN1CCN(c3ccccc3OC)CC1)C2=O
InChIInChI=1S/C26H31N3O2/c1-3-21-10-11-23-22(20-21)12-15-29(26(23)30)14-7-6-13-27-16-18-28(19-17-27)24-8-4-5-9-25(24)31-2/h1,4-5,8-11,20H,6-7,12-19H2,2H3
InChIKeyXKAIELUQYYUCFN-UHFFFAOYSA-N
XLogP3.28
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-ethynyl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

AR-C-239
CID 609483
2-Naphthalenecarboxamide, N-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-
CID 3038495
BP-897
CID 3038494
GR-103691
CID 4302960
Nan 190
CID 4431
Mazapertine
CID 60820
(S)-3,4-Dihydro-1-[2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl]-N-methyl-1H-2-benzopyran-6-carboxamide
CID 9909448
2-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)-1H-isoindole-1,3(2H)-dione hydrobromide (1:1)
CID 107966
VY762J4L4K
CID 10621491
1-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroquinolin-2-one
CID 10340555
4-[4-[[4-Methoxy-3-(4-methylpiperazin-1-yl)phenyl]carbamoyl]phenyl]-3-methylbenzamide
CID 10718709
Azepan-1-yl-{3-[4-(2-methoxy-phenyl)-piperazin-1-ylmethyl]-phenyl}-methanone
CID 10811379

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-ethynyl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one (CID 54583898) is 6-ethynyl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-ethynyl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-ethynyl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one is C#Cc1ccc2c(c1)CCN(CCCCN1CCN(c3ccccc3OC)CC1)C2=O.
What is the InChIKey of 6-ethynyl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is XKAIELUQYYUCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-3-21-10-11-23-22(20-21)12-15-29(26(23)30)14-7-6-13-27-16-18-28(19-17-27)24-8-4-5-9-25(24)31-2/h1,4-5,8-11,20H,6-7,12-19H2,2H3.
What are the key properties of 6-ethynyl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one?
6-ethynyl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 417.55 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 54583898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).