[5-[(2-benzoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenyl] 2-methylidenebut-3-enoate

C30H29NO5 — CID 123217144

IUPAC[5-[(2-benzoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenyl] 2-methylidenebut-3-enoate
SMILESC=CC(=C)C(=O)Oc1cc(CC2c3ccc(OC)cc3CCN2C(=O)c2ccccc2)ccc1OC
InChIInChI=1S/C30H29NO5/c1-5-20(2)30(33)36-28-18-21(11-14-27(28)35-4)17-26-25-13-12-24(34-3)19-23(25)15-16-31(26)29(32)22-9-7-6-8-10-22/h5-14,18-19,26H,1-2,15-17H2,3-4H3
InChIKeyNVRJXRPVUILFJR-UHFFFAOYSA-N
MW483.56 g/mol
LogP5.33
Rot. Bonds8

About [5-[(2-benzoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenyl] 2-methylidenebut-3-enoate

[5-[(2-benzoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenyl] 2-methylidenebut-3-enoate (PubChem CID 123217144) has the molecular formula C30H29NO5 and a molecular weight of 483.56 g/mol. Its IUPAC name is [5-[(2-benzoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenyl] 2-methylidenebut-3-enoate.

Molecular Properties

Compound Name[5-[(2-benzoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenyl] 2-methylidenebut-3-enoate
PubChem CID123217144
Molecular FormulaC30H29NO5
Molecular Weight483.56 g/mol
Exact Mass483.20
IUPAC Name[5-[(2-benzoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenyl] 2-methylidenebut-3-enoate
SMILESC=CC(=C)C(=O)Oc1cc(CC2c3ccc(OC)cc3CCN2C(=O)c2ccccc2)ccc1OC
InChIInChI=1S/C30H29NO5/c1-5-20(2)30(33)36-28-18-21(11-14-27(28)35-4)17-26-25-13-12-24(34-3)19-23(25)15-16-31(26)29(32)22-9-7-6-8-10-22/h5-14,18-19,26H,1-2,15-17H2,3-4H3
InChIKeyNVRJXRPVUILFJR-UHFFFAOYSA-N
XLogP5.33
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-[(2-benzoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenyl] 2-methylidenebut-3-enoate 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-methoxy-5-[(6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl] propanoate
CID 118001161
[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 20787862
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 26791544
(3,4-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314239
(1R)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 10065000
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
3-[1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-ol
CID 123548294
(3-chloro-4-methylphenyl)-[(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41145102
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 992902
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethylphenyl)methanone
CID 91073323
(1R)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 102150725
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 26791547

Frequently Asked Questions

What is the IUPAC name of [5-[(2-benzoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenyl] 2-methylidenebut-3-enoate?
The IUPAC name of [5-[(2-benzoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenyl] 2-methylidenebut-3-enoate (CID 123217144) is [5-[(2-benzoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenyl] 2-methylidenebut-3-enoate.
What is the SMILES notation for [5-[(2-benzoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenyl] 2-methylidenebut-3-enoate?
The canonical SMILES for [5-[(2-benzoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenyl] 2-methylidenebut-3-enoate is C=CC(=C)C(=O)Oc1cc(CC2c3ccc(OC)cc3CCN2C(=O)c2ccccc2)ccc1OC.
What is the InChIKey of [5-[(2-benzoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenyl] 2-methylidenebut-3-enoate?
The InChIKey is NVRJXRPVUILFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO5/c1-5-20(2)30(33)36-28-18-21(11-14-27(28)35-4)17-26-25-13-12-24(34-3)19-23(25)15-16-31(26)29(32)22-9-7-6-8-10-22/h5-14,18-19,26H,1-2,15-17H2,3-4H3.
What are the key properties of [5-[(2-benzoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenyl] 2-methylidenebut-3-enoate?
[5-[(2-benzoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenyl] 2-methylidenebut-3-enoate has a molecular weight of 483.56 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-benzoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenyl] 2-methylidenebut-3-enoate is sourced from PubChem (CID 123217144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).