methyl (2S,3S)-2-(6,7-dimethoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentanoate

C24H31NO4 — CID 102052761

IUPACmethyl (2S,3S)-2-(6,7-dimethoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OC)N1Cc2cc(OC)c(OC)cc2CC1c1ccccc1
InChIInChI=1S/C24H31NO4/c1-6-16(2)23(24(26)29-5)25-15-19-14-22(28-4)21(27-3)13-18(19)12-20(25)17-10-8-7-9-11-17/h7-11,13-14,16,20,23H,6,12,15H2,1-5H3/t16-,20?,23-/m0/s1
InChIKeyJQHHIIZJSHUACI-UHHIRSBGSA-N
MW397.52 g/mol
LogP4.39
Rot. Bonds7

About methyl (2S,3S)-2-(6,7-dimethoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentanoate

methyl (2S,3S)-2-(6,7-dimethoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentanoate (PubChem CID 102052761) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is methyl (2S,3S)-2-(6,7-dimethoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(6,7-dimethoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentanoate
PubChem CID102052761
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Namemethyl (2S,3S)-2-(6,7-dimethoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OC)N1Cc2cc(OC)c(OC)cc2CC1c1ccccc1
InChIInChI=1S/C24H31NO4/c1-6-16(2)23(24(26)29-5)25-15-19-14-22(28-4)21(27-3)13-18(19)12-20(25)17-10-8-7-9-11-17/h7-11,13-14,16,20,23H,6,12,15H2,1-5H3/t16-,20?,23-/m0/s1
InChIKeyJQHHIIZJSHUACI-UHHIRSBGSA-N
XLogP4.39
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(6,7-dimethoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-(6,7-dimethoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentanoate (CID 102052761) is methyl (2S,3S)-2-(6,7-dimethoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-(6,7-dimethoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-(6,7-dimethoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OC)N1Cc2cc(OC)c(OC)cc2CC1c1ccccc1.
What is the InChIKey of methyl (2S,3S)-2-(6,7-dimethoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentanoate?
The InChIKey is JQHHIIZJSHUACI-UHHIRSBGSA-N. The full InChI is InChI=1S/C24H31NO4/c1-6-16(2)23(24(26)29-5)25-15-19-14-22(28-4)21(27-3)13-18(19)12-20(25)17-10-8-7-9-11-17/h7-11,13-14,16,20,23H,6,12,15H2,1-5H3/t16-,20?,23-/m0/s1.
What are the key properties of methyl (2S,3S)-2-(6,7-dimethoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentanoate?
methyl (2S,3S)-2-(6,7-dimethoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentanoate has a molecular weight of 397.52 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(6,7-dimethoxy-3-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentanoate is sourced from PubChem (CID 102052761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).