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

C27H28ClN3O2 — CID 11634017

IUPACmethyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cn2c(C)c(C)c3nccc(N4CCc5ccccc5C4)c32)cc1.Cl
InChIInChI=1S/C27H27N3O2.ClH/c1-18-19(2)30(16-20-8-10-22(11-9-20)27(31)32-3)26-24(12-14-28-25(18)26)29-15-13-21-6-4-5-7-23(21)17-29;/h4-12,14H,13,15-17H2,1-3H3;1H
InChIKeyKMBKANUKRRDMII-UHFFFAOYSA-N
MW461.99 g/mol
LogP5.47
Rot. Bonds4

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

methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate;hydrochloride (PubChem CID 11634017) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate;hydrochloride
PubChem CID11634017
Molecular FormulaC27H28ClN3O2
Molecular Weight461.99 g/mol
Exact Mass461.19
IUPAC Namemethyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cn2c(C)c(C)c3nccc(N4CCc5ccccc5C4)c32)cc1.Cl
InChIInChI=1S/C27H27N3O2.ClH/c1-18-19(2)30(16-20-8-10-22(11-9-20)27(31)32-3)26-24(12-14-28-25(18)26)29-15-13-21-6-4-5-7-23(21)17-29;/h4-12,14H,13,15-17H2,1-3H3;1H
InChIKeyKMBKANUKRRDMII-UHFFFAOYSA-N
XLogP5.47
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate;hydrochloride with MolForge

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Related Compounds

2-(1-benzyl-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 11589490
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
2-[1-[2-(1,3-dioxolan-2-yl)ethyl]-2,3-dimethylpyrrolo[3,2-b]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
CID 11495313
[1-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] methyl carbonate
CID 67143448
methyl 4-[[7-[(4-fluorophenyl)methoxy]-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate
CID 11532598
2-[2,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridin-7-yl]-3,4-dihydro-1H-isoquinoline
CID 67142140
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67143520
1-benzyl-N-tert-butyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridine-5-carboxamide
CID 67142593
2-(1-benzyl-2-methylpyrrolo[3,2-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 11639685
2-(1-benzyl-2-methyl-3-methylsulfanylpyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline
CID 67142148
methyl 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylmethyl)benzoate
CID 46778180

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate;hydrochloride (CID 11634017) is methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate;hydrochloride is COC(=O)c1ccc(Cn2c(C)c(C)c3nccc(N4CCc5ccccc5C4)c32)cc1.Cl.
What is the InChIKey of methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate;hydrochloride?
The InChIKey is KMBKANUKRRDMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2.ClH/c1-18-19(2)30(16-20-8-10-22(11-9-20)27(31)32-3)26-24(12-14-28-25(18)26)29-15-13-21-6-4-5-7-23(21)17-29;/h4-12,14H,13,15-17H2,1-3H3;1H.
What are the key properties of methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate;hydrochloride?
methyl 4-[[7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[3,2-b]pyridin-1-yl]methyl]benzoate;hydrochloride has a molecular weight of 461.99 g/mol, XLogP of 5.47, 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-b]pyridin-1-yl]methyl]benzoate;hydrochloride is sourced from PubChem (CID 11634017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).