methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-c]pyridin-1-yl]methyl]benzoate

C27H27N3O2 — CID 11590746

IUPACmethyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-c]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(C)c(C)c3cncc(N4CCc5ccccc5C4)c32)cc1
InChIInChI=1S/C27H27N3O2/c1-18-19(2)30(16-20-8-10-22(11-9-20)27(31)32-3)26-24(18)14-28-15-25(26)29-13-12-21-6-4-5-7-23(21)17-29/h4-11,14-15H,12-13,16-17H2,1-3H3
InChIKeyNUDUJEJABMQMBV-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.05
Rot. Bonds4

About methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-c]pyridin-1-yl]methyl]benzoate

methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-c]pyridin-1-yl]methyl]benzoate (PubChem CID 11590746) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-c]pyridin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-c]pyridin-1-yl]methyl]benzoate
PubChem CID11590746
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Namemethyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-c]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(C)c(C)c3cncc(N4CCc5ccccc5C4)c32)cc1
InChIInChI=1S/C27H27N3O2/c1-18-19(2)30(16-20-8-10-22(11-9-20)27(31)32-3)26-24(18)14-28-15-25(26)29-13-12-21-6-4-5-7-23(21)17-29/h4-11,14-15H,12-13,16-17H2,1-3H3
InChIKeyNUDUJEJABMQMBV-UHFFFAOYSA-N
XLogP5.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-c]pyridin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-c]pyridin-1-yl]methyl]benzoate (CID 11590746) is methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-c]pyridin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-c]pyridin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-c]pyridin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(C)c(C)c3cncc(N4CCc5ccccc5C4)c32)cc1.
What is the InChIKey of methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-c]pyridin-1-yl]methyl]benzoate?
The InChIKey is NUDUJEJABMQMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-18-19(2)30(16-20-8-10-22(11-9-20)27(31)32-3)26-24(18)14-28-15-25(26)29-13-12-21-6-4-5-7-23(21)17-29/h4-11,14-15H,12-13,16-17H2,1-3H3.
What are the key properties of methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-c]pyridin-1-yl]methyl]benzoate?
methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-c]pyridin-1-yl]methyl]benzoate has a molecular weight of 425.53 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-c]pyridin-1-yl]methyl]benzoate is sourced from PubChem (CID 11590746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).