methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C22H20ClNO4 — CID 8758306

IUPACmethyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1Cc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C22H20ClNO4/c1-13-7-20-17(10-18(13)23)16(9-21(25)28-20)12-24-11-15-6-4-3-5-14(15)8-19(24)22(26)27-2/h3-7,9-10,19H,8,11-12H2,1-2H3/t19-/m1/s1
InChIKeyGCLKNLIOFREAKP-LJQANCHMSA-N
MW397.86 g/mol
LogP3.85
Rot. Bonds3

About methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 8758306) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID8758306
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Namemethyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1Cc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C22H20ClNO4/c1-13-7-20-17(10-18(13)23)16(9-21(25)28-20)12-24-11-15-6-4-3-5-14(15)8-19(24)22(26)27-2/h3-7,9-10,19H,8,11-12H2,1-2H3/t19-/m1/s1
InChIKeyGCLKNLIOFREAKP-LJQANCHMSA-N
XLogP3.85
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
CID 42893227
methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
CID 34923696
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 42898560
6-chloro-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 2078040
6-chloro-7-methyl-4-[[4-(2-methylphenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8725094
methyl (3S)-2-[(2-ethoxycarbonyl-1-benzofuran-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758292
methyl (2S)-1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]pyrrolidine-2-carboxylate
CID 97005010
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 2550901
ethyl 2-[(2,3-dichlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 3436304
methyl (3S)-2-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693785
methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70057574

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 8758306) is methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2CN1Cc1cc(=O)oc2cc(C)c(Cl)cc12.
What is the InChIKey of methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is GCLKNLIOFREAKP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-13-7-20-17(10-18(13)23)16(9-21(25)28-20)12-24-11-15-6-4-3-5-14(15)8-19(24)22(26)27-2/h3-7,9-10,19H,8,11-12H2,1-2H3/t19-/m1/s1.
What are the key properties of methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 397.86 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 8758306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).