1-[4-[2-[6-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[7-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one

C52H62N6O6 — CID 165091299

IUPAC1-[4-[2-[6-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[7-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)CN2CCc3cc(OC)ccc3C2c2ccccc2C)CC1.C=CC(=O)N1CCN(C(=O)CN2CCc3ccc(OC)cc3C2c2ccccc2C)CC1
InChIInChI=1S/2C26H31N3O3/c1-4-24(30)27-13-15-28(16-14-27)25(31)18-29-12-11-20-17-21(32-3)9-10-23(20)26(29)22-8-6-5-7-19(22)2;1-4-24(30)27-13-15-28(16-14-27)25(31)18-29-12-11-20-9-10-21(32-3)17-23(20)26(29)22-8-6-5-7-19(22)2/h2*4-10,17,26H,1,11-16,18H2,2-3H3
InChIKeyWTEWILBHEWMTQB-UHFFFAOYSA-N
MW867.10 g/mol
LogP5.62
Rot. Bonds10

About 1-[4-[2-[6-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[7-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[6-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[7-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 165091299) has the molecular formula C52H62N6O6 and a molecular weight of 867.10 g/mol. Its IUPAC name is 1-[4-[2-[6-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[7-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-[6-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[7-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID165091299
Molecular FormulaC52H62N6O6
Molecular Weight867.10 g/mol
Exact Mass866.47
IUPAC Name1-[4-[2-[6-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[7-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)CN2CCc3cc(OC)ccc3C2c2ccccc2C)CC1.C=CC(=O)N1CCN(C(=O)CN2CCc3ccc(OC)cc3C2c2ccccc2C)CC1
InChIInChI=1S/2C26H31N3O3/c1-4-24(30)27-13-15-28(16-14-27)25(31)18-29-12-11-20-17-21(32-3)9-10-23(20)26(29)22-8-6-5-7-19(22)2;1-4-24(30)27-13-15-28(16-14-27)25(31)18-29-12-11-20-9-10-21(32-3)17-23(20)26(29)22-8-6-5-7-19(22)2/h2*4-10,17,26H,1,11-16,18H2,2-3H3
InChIKeyWTEWILBHEWMTQB-UHFFFAOYSA-N
XLogP5.62
TPSA106.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.10
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[2-[6-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[7-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-oxo-2-(4-prop-2-enoylpiperazin-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-1-yl]benzonitrile
CID 164766073
1-[4-[2-[1-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one
CID 164766065
1-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93003623
1-[(3R)-4-(3,5-dimethoxybenzoyl)-3-methylpiperazin-1-yl]-2-[(4R)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 93008121
ethyl 7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110289304
1-[(4R)-7-methoxy-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 167096930
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 98169578
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41189307
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 46074804
2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-1-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethanone
CID 42873406
2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 4711763
3,3-dimethyl-1-[4-[2-[(4S)-4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 93003661

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[6-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[7-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-[6-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[7-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one (CID 165091299) is 1-[4-[2-[6-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[7-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-[6-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[7-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-[6-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[7-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)CN2CCc3cc(OC)ccc3C2c2ccccc2C)CC1.C=CC(=O)N1CCN(C(=O)CN2CCc3ccc(OC)cc3C2c2ccccc2C)CC1.
What is the InChIKey of 1-[4-[2-[6-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[7-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is WTEWILBHEWMTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H31N3O3/c1-4-24(30)27-13-15-28(16-14-27)25(31)18-29-12-11-20-17-21(32-3)9-10-23(20)26(29)22-8-6-5-7-19(22)2;1-4-24(30)27-13-15-28(16-14-27)25(31)18-29-12-11-20-9-10-21(32-3)17-23(20)26(29)22-8-6-5-7-19(22)2/h2*4-10,17,26H,1,11-16,18H2,2-3H3.
What are the key properties of 1-[4-[2-[6-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[7-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-[6-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[7-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 867.10 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[6-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one;1-[4-[2-[7-methoxy-1-(2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165091299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).