methyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C24H26N2O4 — CID 78837383

IUPACmethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1
InChIInChI=1S/C24H26N2O4/c1-16-7-9-17(10-8-16)13-25-14-20(12-22(25)27)23(28)26-15-19-6-4-3-5-18(19)11-21(26)24(29)30-2/h3-10,20-21H,11-15H2,1-2H3
InChIKeyNEZQZLITARMRHK-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.47
Rot. Bonds4

About methyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 78837383) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID78837383
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Namemethyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1
InChIInChI=1S/C24H26N2O4/c1-16-7-9-17(10-8-16)13-25-14-20(12-22(25)27)23(28)26-15-19-6-4-3-5-18(19)11-21(26)24(29)30-2/h3-10,20-21H,11-15H2,1-2H3
InChIKeyNEZQZLITARMRHK-UHFFFAOYSA-N
XLogP2.47
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

N-methoxymethanamine;methyl 1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 123682959
methyl (3R)-2-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 51936260
methyl 2-[1-(4-methylbenzoyl)piperidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78861318
phenyl (3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8765157
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4963914
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
(3R)-2-[(3R)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125153665
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
methyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 100897868
methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 42881896
(4R)-1-[(4-methylphenyl)methyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7892722
(4S)-4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 9145709

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 78837383) is methyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)C1CC(=O)N(Cc2ccc(C)cc2)C1.
What is the InChIKey of methyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is NEZQZLITARMRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-16-7-9-17(10-8-16)13-25-14-20(12-22(25)27)23(28)26-15-19-6-4-3-5-18(19)11-21(26)24(29)30-2/h3-10,20-21H,11-15H2,1-2H3.
What are the key properties of methyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 78837383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).