methyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate

C20H22N2O3 — CID 58622398

IUPACmethyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CNC(=O)C2Cc3ccccc3CN2)cc1
InChIInChI=1S/C20H22N2O3/c1-25-19(23)10-14-6-8-15(9-7-14)12-22-20(24)18-11-16-4-2-3-5-17(16)13-21-18/h2-9,18,21H,10-13H2,1H3,(H,22,24)
InChIKeyIHXUJUPQVDUZNJ-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.73
Rot. Bonds5

About methyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate

methyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate (PubChem CID 58622398) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate
PubChem CID58622398
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namemethyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CNC(=O)C2Cc3ccccc3CN2)cc1
InChIInChI=1S/C20H22N2O3/c1-25-19(23)10-14-6-8-15(9-7-14)12-22-20(24)18-11-16-4-2-3-5-17(16)13-21-18/h2-9,18,21H,10-13H2,1H3,(H,22,24)
InChIKeyIHXUJUPQVDUZNJ-UHFFFAOYSA-N
XLogP1.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate with MolForge

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Related Compounds

(3S)-N-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44663666
N-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24705541
N-[[4-(propan-2-yloxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 75469236
(3S)-N-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 52994114
(3R)-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28529670
N-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119270632
(3R)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106390750
(3S)-N-[(1-methylpyrrol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 106390769
(3R)-N-[(2-chlorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28514089
N-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61274907
(3R)-N-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 28970796
N-[[3-(hydroxymethyl)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119318807

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate (CID 58622398) is methyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate is COC(=O)Cc1ccc(CNC(=O)C2Cc3ccccc3CN2)cc1.
What is the InChIKey of methyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate?
The InChIKey is IHXUJUPQVDUZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-25-19(23)10-14-6-8-15(9-7-14)12-22-20(24)18-11-16-4-2-3-5-17(16)13-21-18/h2-9,18,21H,10-13H2,1H3,(H,22,24).
What are the key properties of methyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate?
methyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate has a molecular weight of 338.41 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)methyl]phenyl]acetate is sourced from PubChem (CID 58622398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).