3-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1H-pyrrol-3-yl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one

C32H36N4O3 — CID 143579176

IUPAC3-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1H-pyrrol-3-yl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESC=C/C=C\c1[nH]cc(C2C(C(=O)N3CCN(c4ccccc4OC)CC3)c3ccccc3C(=O)N2C)c1CC
InChIInChI=1S/C32H36N4O3/c1-5-7-14-26-22(6-2)25(21-33-26)30-29(23-12-8-9-13-24(23)31(37)34(30)3)32(38)36-19-17-35(18-20-36)27-15-10-11-16-28(27)39-4/h5,7-16,21,29-30,33H,1,6,17-20H2,2-4H3/b14-7-
InChIKeyWZBCEFSAMAVCST-AUWJEWJLSA-N
MW524.67 g/mol
LogP5.04
Rot. Bonds7

About 3-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1H-pyrrol-3-yl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one

3-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1H-pyrrol-3-yl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 143579176) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is 3-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1H-pyrrol-3-yl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name3-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1H-pyrrol-3-yl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID143579176
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Name3-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1H-pyrrol-3-yl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one
SMILESC=C/C=C\c1[nH]cc(C2C(C(=O)N3CCN(c4ccccc4OC)CC3)c3ccccc3C(=O)N2C)c1CC
InChIInChI=1S/C32H36N4O3/c1-5-7-14-26-22(6-2)25(21-33-26)30-29(23-12-8-9-13-24(23)31(37)34(30)3)32(38)36-19-17-35(18-20-36)27-15-10-11-16-28(27)39-4/h5,7-16,21,29-30,33H,1,6,17-20H2,2-4H3/b14-7-
InChIKeyWZBCEFSAMAVCST-AUWJEWJLSA-N
XLogP5.04
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1H-pyrrol-3-yl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22422332
4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one
CID 143579153
(3R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroinden-1-one
CID 51894203
ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 97264449
3-[4-[(1Z)-buta-1,3-dienyl]-1,5-dimethylpyrrol-3-yl]-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 143540036
3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3239042
3-(2-fluorophenyl)-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-one
CID 15993838
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22548975
4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 46113406
5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053707
(3R,4S)-4-(morpholine-4-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 93020726
(3S,4R)-4-(4-methylpiperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 93020735

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1H-pyrrol-3-yl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 3-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1H-pyrrol-3-yl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one (CID 143579176) is 3-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1H-pyrrol-3-yl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 3-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1H-pyrrol-3-yl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 3-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1H-pyrrol-3-yl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one is C=C/C=C\c1[nH]cc(C2C(C(=O)N3CCN(c4ccccc4OC)CC3)c3ccccc3C(=O)N2C)c1CC.
What is the InChIKey of 3-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1H-pyrrol-3-yl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is WZBCEFSAMAVCST-AUWJEWJLSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-5-7-14-26-22(6-2)25(21-33-26)30-29(23-12-8-9-13-24(23)31(37)34(30)3)32(38)36-19-17-35(18-20-36)27-15-10-11-16-28(27)39-4/h5,7-16,21,29-30,33H,1,6,17-20H2,2-4H3/b14-7-.
What are the key properties of 3-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1H-pyrrol-3-yl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one?
3-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1H-pyrrol-3-yl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 524.67 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1Z)-buta-1,3-dienyl]-4-ethyl-1H-pyrrol-3-yl]-4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 143579176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).