methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate

C25H30N2O3 — CID 73292221

IUPACmethyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCc2cc(-c3ccc(CCN4CCC[C@H]4C)cc3)ccc2C1
InChIInChI=1S/C25H30N2O3/c1-18-4-3-13-26(18)14-11-19-5-7-20(8-6-19)21-9-10-23-17-27(15-12-22(23)16-21)24(28)25(29)30-2/h5-10,16,18H,3-4,11-15,17H2,1-2H3/t18-/m1/s1
InChIKeyVZHOUYUIEWSCGP-GOSISDBHSA-N
MW406.53 g/mol
LogP3.44
Rot. Bonds4

About methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate

methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate (PubChem CID 73292221) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
PubChem CID73292221
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Namemethyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCc2cc(-c3ccc(CCN4CCC[C@H]4C)cc3)ccc2C1
InChIInChI=1S/C25H30N2O3/c1-18-4-3-13-26(18)14-11-19-5-7-20(8-6-19)21-9-10-23-17-27(15-12-22(23)16-21)24(28)25(29)30-2/h5-10,16,18H,3-4,11-15,17H2,1-2H3/t18-/m1/s1
InChIKeyVZHOUYUIEWSCGP-GOSISDBHSA-N
XLogP3.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate (CID 73292221) is methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate is COC(=O)C(=O)N1CCc2cc(-c3ccc(CCN4CCC[C@H]4C)cc3)ccc2C1.
What is the InChIKey of methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?
The InChIKey is VZHOUYUIEWSCGP-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-18-4-3-13-26(18)14-11-19-5-7-20(8-6-19)21-9-10-23-17-27(15-12-22(23)16-21)24(28)25(29)30-2/h5-10,16,18H,3-4,11-15,17H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?
methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate has a molecular weight of 406.53 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate is sourced from PubChem (CID 73292221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).