methyl 2-[2-[methyl(2-phenoxyethyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C22H26N2O4 — CID 47010808

IUPACmethyl 2-[2-[methyl(2-phenoxyethyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CN(C)CCOc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-23(12-13-28-19-10-4-3-5-11-19)16-21(25)24-15-18-9-7-6-8-17(18)14-20(24)22(26)27-2/h3-11,20H,12-16H2,1-2H3
InChIKeyAGZXRFLNRBLIIH-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.12
Rot. Bonds7

About methyl 2-[2-[methyl(2-phenoxyethyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[2-[methyl(2-phenoxyethyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 47010808) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 2-[2-[methyl(2-phenoxyethyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[methyl(2-phenoxyethyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID47010808
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl 2-[2-[methyl(2-phenoxyethyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1C(=O)CN(C)CCOc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-23(12-13-28-19-10-4-3-5-11-19)16-21(25)24-15-18-9-7-6-8-17(18)14-20(24)22(26)27-2/h3-11,20H,12-16H2,1-2H3
InChIKeyAGZXRFLNRBLIIH-UHFFFAOYSA-N
XLogP2.12
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-[methyl(2-phenoxyethyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 2-[2-[4-(2-phenoxyethyl)piperazin-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 55410566
methyl (3R)-2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 2465943
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
methyl 2-[2-(azepan-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 86908624
methyl 2-[2-(2-bromophenoxy)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78635873
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
N,N-dimethylmethanamine;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91526196
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
(3R)-2-ethylsulfonyl-N-methyl-N-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 30840248
2-[methyl(2-phenoxyethyl)amino]acetic acid;hydrochloride
CID 170904752
methyl 2-[2-(1H-indol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 24967585
methyl (3S)-2-[2-(2-oxo-1,3-thiazol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 99838445

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[methyl(2-phenoxyethyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[2-[methyl(2-phenoxyethyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 47010808) is methyl 2-[2-[methyl(2-phenoxyethyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[2-[methyl(2-phenoxyethyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[2-[methyl(2-phenoxyethyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1C(=O)CN(C)CCOc1ccccc1.
What is the InChIKey of methyl 2-[2-[methyl(2-phenoxyethyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is AGZXRFLNRBLIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-23(12-13-28-19-10-4-3-5-11-19)16-21(25)24-15-18-9-7-6-8-17(18)14-20(24)22(26)27-2/h3-11,20H,12-16H2,1-2H3.
What are the key properties of methyl 2-[2-[methyl(2-phenoxyethyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[2-[methyl(2-phenoxyethyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 2.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[methyl(2-phenoxyethyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 47010808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).