3,4-dihydro-1H-isoquinolin-2-yl-[4-methoxyimino-1-[2-methyl-6-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]methanone

C30H31N3O3 — CID 87840487

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[4-methoxyimino-1-[2-methyl-6-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]methanone
SMILESCON=C1CC(C(=O)N2CCc3ccccc3C2)N(C(=O)c2c(C)cccc2-c2ccccc2C)C1
InChIInChI=1S/C30H31N3O3/c1-20-9-4-7-13-25(20)26-14-8-10-21(2)28(26)30(35)33-19-24(31-36-3)17-27(33)29(34)32-16-15-22-11-5-6-12-23(22)18-32/h4-14,27H,15-19H2,1-3H3
InChIKeyRUGPKNSSHYVOPT-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.77
Rot. Bonds4

About 3,4-dihydro-1H-isoquinolin-2-yl-[4-methoxyimino-1-[2-methyl-6-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[4-methoxyimino-1-[2-methyl-6-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]methanone (PubChem CID 87840487) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[4-methoxyimino-1-[2-methyl-6-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[4-methoxyimino-1-[2-methyl-6-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]methanone
PubChem CID87840487
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[4-methoxyimino-1-[2-methyl-6-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]methanone
SMILESCON=C1CC(C(=O)N2CCc3ccccc3C2)N(C(=O)c2c(C)cccc2-c2ccccc2C)C1
InChIInChI=1S/C30H31N3O3/c1-20-9-4-7-13-25(20)26-14-8-10-21(2)28(26)30(35)33-19-24(31-36-3)17-27(33)29(34)32-16-15-22-11-5-6-12-23(22)18-32/h4-14,27H,15-19H2,1-3H3
InChIKeyRUGPKNSSHYVOPT-UHFFFAOYSA-N
XLogP4.77
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 123852377
N-[(2S)-2-hydroxy-2-phenylethyl]-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 87886728
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-thiazolidin-3-yl]ethanone
CID 71884806
(4E)-4-methoxyimino-1-[4-(2-methoxyphenyl)benzoyl]pyrrolidine-2-carboxamide
CID 22223601
(4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2-methylphenyl)pyrrolidin-2-one
CID 9350947
1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,3-dihydroindol-1-yl]propan-1-one
CID 20954460
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
tert-butyl (3S)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70814946
3,4-dihydro-1H-isoquinolin-2-yl-(4-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 110852347
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(2,4,6-trimethylphenyl)pyrrolidin-2-one
CID 113186748
(2,6-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 890837

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-methoxyimino-1-[2-methyl-6-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[4-methoxyimino-1-[2-methyl-6-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]methanone (CID 87840487) is 3,4-dihydro-1H-isoquinolin-2-yl-[4-methoxyimino-1-[2-methyl-6-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[4-methoxyimino-1-[2-methyl-6-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[4-methoxyimino-1-[2-methyl-6-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]methanone is CON=C1CC(C(=O)N2CCc3ccccc3C2)N(C(=O)c2c(C)cccc2-c2ccccc2C)C1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[4-methoxyimino-1-[2-methyl-6-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]methanone?
The InChIKey is RUGPKNSSHYVOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-20-9-4-7-13-25(20)26-14-8-10-21(2)28(26)30(35)33-19-24(31-36-3)17-27(33)29(34)32-16-15-22-11-5-6-12-23(22)18-32/h4-14,27H,15-19H2,1-3H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[4-methoxyimino-1-[2-methyl-6-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[4-methoxyimino-1-[2-methyl-6-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]methanone has a molecular weight of 481.60 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[4-methoxyimino-1-[2-methyl-6-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 87840487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).