methyl 4-[[5-cyano-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzoate

C28H26N4O2 — CID 67142772

IUPACmethyl 4-[[5-cyano-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(C)c(C)c3cc(C#N)nc(N4CCc5ccccc5C4)c32)cc1
InChIInChI=1S/C28H26N4O2/c1-18-19(2)32(16-20-8-10-22(11-9-20)28(33)34-3)26-25(18)14-24(15-29)30-27(26)31-13-12-21-6-4-5-7-23(21)17-31/h4-11,14H,12-13,16-17H2,1-3H3
InChIKeyGQQIPKZFNVONQB-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.92
Rot. Bonds4

About methyl 4-[[5-cyano-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzoate

methyl 4-[[5-cyano-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzoate (PubChem CID 67142772) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl 4-[[5-cyano-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-cyano-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzoate
PubChem CID67142772
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Namemethyl 4-[[5-cyano-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(C)c(C)c3cc(C#N)nc(N4CCc5ccccc5C4)c32)cc1
InChIInChI=1S/C28H26N4O2/c1-18-19(2)32(16-20-8-10-22(11-9-20)28(33)34-3)26-25(18)14-24(15-29)30-27(26)31-13-12-21-6-4-5-7-23(21)17-31/h4-11,14H,12-13,16-17H2,1-3H3
InChIKeyGQQIPKZFNVONQB-UHFFFAOYSA-N
XLogP4.92
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-cyano-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-cyano-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzoate (CID 67142772) is methyl 4-[[5-cyano-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-cyano-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-cyano-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(C)c(C)c3cc(C#N)nc(N4CCc5ccccc5C4)c32)cc1.
What is the InChIKey of methyl 4-[[5-cyano-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzoate?
The InChIKey is GQQIPKZFNVONQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2/c1-18-19(2)32(16-20-8-10-22(11-9-20)28(33)34-3)26-25(18)14-24(15-29)30-27(26)31-13-12-21-6-4-5-7-23(21)17-31/h4-11,14H,12-13,16-17H2,1-3H3.
What are the key properties of methyl 4-[[5-cyano-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzoate?
methyl 4-[[5-cyano-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzoate has a molecular weight of 450.54 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-cyano-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-1-yl]methyl]benzoate is sourced from PubChem (CID 67142772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).