7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(hydroxymethyl)-2-methyl-1-prop-2-enylpyrrolo[2,3-c]pyridine-5-carbonitrile

C22H22N4O — CID 67141219

IUPAC7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(hydroxymethyl)-2-methyl-1-prop-2-enylpyrrolo[2,3-c]pyridine-5-carbonitrile
SMILESC=CCn1c(C)c(CO)c2cc(C#N)nc(N3CCc4ccccc4C3)c21
InChIInChI=1S/C22H22N4O/c1-3-9-26-15(2)20(14-27)19-11-18(12-23)24-22(21(19)26)25-10-8-16-6-4-5-7-17(16)13-25/h3-7,11,27H,1,8-10,13-14H2,2H3
InChIKeyLJTDKHJQYOYEGR-UHFFFAOYSA-N
MW358.45 g/mol
LogP3.46
Rot. Bonds4

About 7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(hydroxymethyl)-2-methyl-1-prop-2-enylpyrrolo[2,3-c]pyridine-5-carbonitrile

7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(hydroxymethyl)-2-methyl-1-prop-2-enylpyrrolo[2,3-c]pyridine-5-carbonitrile (PubChem CID 67141219) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(hydroxymethyl)-2-methyl-1-prop-2-enylpyrrolo[2,3-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(hydroxymethyl)-2-methyl-1-prop-2-enylpyrrolo[2,3-c]pyridine-5-carbonitrile
PubChem CID67141219
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(hydroxymethyl)-2-methyl-1-prop-2-enylpyrrolo[2,3-c]pyridine-5-carbonitrile
SMILESC=CCn1c(C)c(CO)c2cc(C#N)nc(N3CCc4ccccc4C3)c21
InChIInChI=1S/C22H22N4O/c1-3-9-26-15(2)20(14-27)19-11-18(12-23)24-22(21(19)26)25-10-8-16-6-4-5-7-17(16)13-25/h3-7,11,27H,1,8-10,13-14H2,2H3
InChIKeyLJTDKHJQYOYEGR-UHFFFAOYSA-N
XLogP3.46
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(hydroxymethyl)-2-methyl-1-prop-2-enylpyrrolo[2,3-c]pyridine-5-carbonitrile?
The IUPAC name of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(hydroxymethyl)-2-methyl-1-prop-2-enylpyrrolo[2,3-c]pyridine-5-carbonitrile (CID 67141219) is 7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(hydroxymethyl)-2-methyl-1-prop-2-enylpyrrolo[2,3-c]pyridine-5-carbonitrile.
What is the SMILES notation for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(hydroxymethyl)-2-methyl-1-prop-2-enylpyrrolo[2,3-c]pyridine-5-carbonitrile?
The canonical SMILES for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(hydroxymethyl)-2-methyl-1-prop-2-enylpyrrolo[2,3-c]pyridine-5-carbonitrile is C=CCn1c(C)c(CO)c2cc(C#N)nc(N3CCc4ccccc4C3)c21.
What is the InChIKey of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(hydroxymethyl)-2-methyl-1-prop-2-enylpyrrolo[2,3-c]pyridine-5-carbonitrile?
The InChIKey is LJTDKHJQYOYEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-3-9-26-15(2)20(14-27)19-11-18(12-23)24-22(21(19)26)25-10-8-16-6-4-5-7-17(16)13-25/h3-7,11,27H,1,8-10,13-14H2,2H3.
What are the key properties of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(hydroxymethyl)-2-methyl-1-prop-2-enylpyrrolo[2,3-c]pyridine-5-carbonitrile?
7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(hydroxymethyl)-2-methyl-1-prop-2-enylpyrrolo[2,3-c]pyridine-5-carbonitrile has a molecular weight of 358.45 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(hydroxymethyl)-2-methyl-1-prop-2-enylpyrrolo[2,3-c]pyridine-5-carbonitrile is sourced from PubChem (CID 67141219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).