methyl (3S)-6,7-dimethoxy-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C28H36N2O7 — CID 91752313

IUPACmethyl (3S)-6,7-dimethoxy-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)[C@H](C)N(C)[C@@H](CCc1ccccc1)C(=O)OC
InChIInChI=1S/C28H36N2O7/c1-18(29(2)22(27(32)36-5)13-12-19-10-8-7-9-11-19)26(31)30-17-21-16-25(35-4)24(34-3)15-20(21)14-23(30)28(33)37-6/h7-11,15-16,18,22-23H,12-14,17H2,1-6H3/t18-,22-,23-/m0/s1
InChIKeyOHLVOLSWNRERQE-TZYHBYERSA-N
MW512.60 g/mol
LogP2.62
Rot. Bonds10

About methyl (3S)-6,7-dimethoxy-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-6,7-dimethoxy-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 91752313) has the molecular formula C28H36N2O7 and a molecular weight of 512.60 g/mol. Its IUPAC name is methyl (3S)-6,7-dimethoxy-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-6,7-dimethoxy-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID91752313
Molecular FormulaC28H36N2O7
Molecular Weight512.60 g/mol
Exact Mass512.25
IUPAC Namemethyl (3S)-6,7-dimethoxy-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)[C@H](C)N(C)[C@@H](CCc1ccccc1)C(=O)OC
InChIInChI=1S/C28H36N2O7/c1-18(29(2)22(27(32)36-5)13-12-19-10-8-7-9-11-19)26(31)30-17-21-16-25(35-4)24(34-3)15-20(21)14-23(30)28(33)37-6/h7-11,15-16,18,22-23H,12-14,17H2,1-6H3/t18-,22-,23-/m0/s1
InChIKeyOHLVOLSWNRERQE-TZYHBYERSA-N
XLogP2.62
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (3S)-6,7-dimethoxy-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-6,7-dimethoxy-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-6,7-dimethoxy-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 91752313) is methyl (3S)-6,7-dimethoxy-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-6,7-dimethoxy-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-6,7-dimethoxy-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)[C@H](C)N(C)[C@@H](CCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (3S)-6,7-dimethoxy-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is OHLVOLSWNRERQE-TZYHBYERSA-N. The full InChI is InChI=1S/C28H36N2O7/c1-18(29(2)22(27(32)36-5)13-12-19-10-8-7-9-11-19)26(31)30-17-21-16-25(35-4)24(34-3)15-20(21)14-23(30)28(33)37-6/h7-11,15-16,18,22-23H,12-14,17H2,1-6H3/t18-,22-,23-/m0/s1.
What are the key properties of methyl (3S)-6,7-dimethoxy-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3S)-6,7-dimethoxy-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 512.60 g/mol, XLogP of 2.62, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-6,7-dimethoxy-2-[(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]-methylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 91752313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).