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

C27H27N3O3 — CID 67143448

IUPAC[1-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] methyl carbonate
SMILESCOC(=O)Oc1cc2c(C)c(C)n(Cc3ccccc3)c2c(N2CCc3ccccc3C2)n1
InChIInChI=1S/C27H27N3O3/c1-18-19(2)30(16-20-9-5-4-6-10-20)25-23(18)15-24(33-27(31)32-3)28-26(25)29-14-13-21-11-7-8-12-22(21)17-29/h4-12,15H,13-14,16-17H2,1-3H3
InChIKeyLTNJFSFHRGLFAG-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.41
Rot. Bonds4

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

[1-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] methyl carbonate (PubChem CID 67143448) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is [1-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] methyl carbonate.

Molecular Properties

Compound Name[1-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] methyl carbonate
PubChem CID67143448
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name[1-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] methyl carbonate
SMILESCOC(=O)Oc1cc2c(C)c(C)n(Cc3ccccc3)c2c(N2CCc3ccccc3C2)n1
InChIInChI=1S/C27H27N3O3/c1-18-19(2)30(16-20-9-5-4-6-10-20)25-23(18)15-24(33-27(31)32-3)28-26(25)29-14-13-21-11-7-8-12-22(21)17-29/h4-12,15H,13-14,16-17H2,1-3H3
InChIKeyLTNJFSFHRGLFAG-UHFFFAOYSA-N
XLogP5.41
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] methyl carbonate?
The IUPAC name of [1-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] methyl carbonate (CID 67143448) is [1-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] methyl carbonate.
What is the SMILES notation for [1-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] methyl carbonate?
The canonical SMILES for [1-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] methyl carbonate is COC(=O)Oc1cc2c(C)c(C)n(Cc3ccccc3)c2c(N2CCc3ccccc3C2)n1.
What is the InChIKey of [1-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] methyl carbonate?
The InChIKey is LTNJFSFHRGLFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-18-19(2)30(16-20-9-5-4-6-10-20)25-23(18)15-24(33-27(31)32-3)28-26(25)29-14-13-21-11-7-8-12-22(21)17-29/h4-12,15H,13-14,16-17H2,1-3H3.
What are the key properties of [1-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] methyl carbonate?
[1-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] methyl carbonate has a molecular weight of 441.53 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-7-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylpyrrolo[2,3-c]pyridin-5-yl] methyl carbonate is sourced from PubChem (CID 67143448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).