methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

C23H26N2O7 — CID 92711267

IUPACmethyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C23H26N2O7/c1-29-19-11-14-9-10-25(18(13-21(26)31-3)16(14)12-20(19)30-2)23(28)24-17-8-6-5-7-15(17)22(27)32-4/h5-8,11-12,18H,9-10,13H2,1-4H3,(H,24,28)/t18-/m0/s1
InChIKeyIRNMBCHXNFFHOC-SFHVURJKSA-N
MW442.47 g/mol
LogP3.18
Rot. Bonds6

About methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate

methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (PubChem CID 92711267) has the molecular formula C23H26N2O7 and a molecular weight of 442.47 g/mol. Its IUPAC name is methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
PubChem CID92711267
Molecular FormulaC23H26N2O7
Molecular Weight442.47 g/mol
Exact Mass442.17
IUPAC Namemethyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
SMILESCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C23H26N2O7/c1-29-19-11-14-9-10-25(18(13-21(26)31-3)16(14)12-20(19)30-2)23(28)24-17-8-6-5-7-15(17)22(27)32-4/h5-8,11-12,18H,9-10,13H2,1-4H3,(H,24,28)/t18-/m0/s1
InChIKeyIRNMBCHXNFFHOC-SFHVURJKSA-N
XLogP3.18
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[(1R)-6,7-diethoxy-2-[(2-methoxyphenyl)carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711208
methyl 3-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]thiophene-2-carboxylate
CID 92725684
methyl 2-[(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]benzoate
CID 42691603
ethyl 2-[[(1S)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92711277
methyl 2-[[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92773263
methyl 2-[(1R)-2-[(4-chlorophenyl)carbamoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9166517
methyl 2-[(1S)-2-[(2-bromophenyl)carbamoyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92711235
methyl 2-[[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 92819038
methyl 2-[[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 46095912
methyl 2-[(1S)-6,7-dimethoxy-2-[2-(2-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 9250910
methyl 2-[(1S)-2-(4-ethylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 8501797
N-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 20787846

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate (CID 92711267) is methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
The InChIKey is IRNMBCHXNFFHOC-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N2O7/c1-29-19-11-14-9-10-25(18(13-21(26)31-3)16(14)12-20(19)30-2)23(28)24-17-8-6-5-7-15(17)22(27)32-4/h5-8,11-12,18H,9-10,13H2,1-4H3,(H,24,28)/t18-/m0/s1.
What are the key properties of methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate?
methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate has a molecular weight of 442.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S)-6,7-dimethoxy-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate is sourced from PubChem (CID 92711267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).