methyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

C24H27N2O3+ — CID 8693676

IUPACmethyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2C[NH+]1CC(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C24H26N2O3/c1-29-24(28)22-15-20-9-5-6-10-21(20)16-26(22)17-23(27)25-13-11-19(12-14-25)18-7-3-2-4-8-18/h2-11,22H,12-17H2,1H3/p+1/t22-/m0/s1
InChIKeyZAJQZUJUZFWIAM-QFIPXVFZSA-O
MW391.49 g/mol
LogP1.49
Rot. Bonds4

About methyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate

methyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (PubChem CID 8693676) has the molecular formula C24H27N2O3+ and a molecular weight of 391.49 g/mol. Its IUPAC name is methyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
PubChem CID8693676
Molecular FormulaC24H27N2O3+
Molecular Weight391.49 g/mol
Exact Mass391.20
IUPAC Namemethyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2C[NH+]1CC(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C24H26N2O3/c1-29-24(28)22-15-20-9-5-6-10-21(20)16-26(22)17-23(27)25-13-11-19(12-14-25)18-7-3-2-4-8-18/h2-11,22H,12-17H2,1H3/p+1/t22-/m0/s1
InChIKeyZAJQZUJUZFWIAM-QFIPXVFZSA-O
XLogP1.49
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3R)-2-[2-(4-methylanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758527
2-(2-methoxyethylamino)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 78912525
methyl (3S)-2-[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8693882
methyl (3S)-2-[2-(cyclopentylcarbamoylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758307
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] acetate
CID 140988563
2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8856433
2-[(4S)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 9002745
2-(3-methoxyphenyl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 38167963
methyl (3S)-2-[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758657
2-(4-benzoylpiperazin-1-ium-1-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8597094
methyl (3R)-2-[2-(2-cyanoanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758515
methyl (3R)-2-[2-(3,4-difluoroanilino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758535

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The IUPAC name of methyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate (CID 8693676) is methyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is COC(=O)[C@@H]1Cc2ccccc2C[NH+]1CC(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of methyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
The InChIKey is ZAJQZUJUZFWIAM-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H26N2O3/c1-29-24(28)22-15-20-9-5-6-10-21(20)16-26(22)17-23(27)25-13-11-19(12-14-25)18-7-3-2-4-8-18/h2-11,22H,12-17H2,1H3/p+1/t22-/m0/s1.
What are the key properties of methyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate?
methyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate has a molecular weight of 391.49 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate is sourced from PubChem (CID 8693676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).