1-benzyl-3-[(dimethylamino)methyl]-6-oxo-5H-pyrrolo[3,2-c]pyridine-7-carbonitrile

C18H18N4O — CID 12926927

IUPAC1-benzyl-3-[(dimethylamino)methyl]-6-oxo-5H-pyrrolo[3,2-c]pyridine-7-carbonitrile
SMILESCN(C)Cc1cn(Cc2ccccc2)c2c(C#N)c(=O)[nH]cc12
InChIInChI=1S/C18H18N4O/c1-21(2)11-14-12-22(10-13-6-4-3-5-7-13)17-15(8-19)18(23)20-9-16(14)17/h3-7,9,12H,10-11H2,1-2H3,(H,20,23)
InChIKeyRQYRBMPJLGQXNJ-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.31
Rot. Bonds4

About 1-benzyl-3-[(dimethylamino)methyl]-6-oxo-5H-pyrrolo[3,2-c]pyridine-7-carbonitrile

1-benzyl-3-[(dimethylamino)methyl]-6-oxo-5H-pyrrolo[3,2-c]pyridine-7-carbonitrile (PubChem CID 12926927) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-benzyl-3-[(dimethylamino)methyl]-6-oxo-5H-pyrrolo[3,2-c]pyridine-7-carbonitrile.

Molecular Properties

Compound Name1-benzyl-3-[(dimethylamino)methyl]-6-oxo-5H-pyrrolo[3,2-c]pyridine-7-carbonitrile
PubChem CID12926927
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name1-benzyl-3-[(dimethylamino)methyl]-6-oxo-5H-pyrrolo[3,2-c]pyridine-7-carbonitrile
SMILESCN(C)Cc1cn(Cc2ccccc2)c2c(C#N)c(=O)[nH]cc12
InChIInChI=1S/C18H18N4O/c1-21(2)11-14-12-22(10-13-6-4-3-5-7-13)17-15(8-19)18(23)20-9-16(14)17/h3-7,9,12H,10-11H2,1-2H3,(H,20,23)
InChIKeyRQYRBMPJLGQXNJ-UHFFFAOYSA-N
XLogP2.31
TPSA64.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzyl-5-methylindol-3-yl)-N,N-dimethylmethanamine
CID 132510883
1-benzyl-7-chloroindole-3-carbonitrile
CID 83786157
3,5-dibenzyl-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57499766
2-amino-1-benzylpyrrole-3,4-di(15N)carbonitrile
CID 101051404
3-oxo-2H-isoquinoline-4-carbonitrile
CID 89302996
4-[2-[(dimethylamino)methyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586524
1-(1-benzylpyrrol-2-yl)-N,N-dimethylmethanamine;iodomethane
CID 18424249
4-amino-1-benzyl-2-oxopyridine-3-carbonitrile
CID 794120
5-benzyl-6-oxo-2,3-dihydro-1H-pyrrolo[3,2-c]pyridine-7-carbonitrile
CID 13445840
1-[4-chloro-1-[(4-methylphenyl)methyl]indol-3-yl]-N,N-dimethylmethanamine
CID 134092367
1-benzyl-5-butylpyrimidine-2,4-dione
CID 71028668
1-benzyl-5-(4-methoxyphenyl)-4-methyl-2-oxopyridine-3-carbonitrile
CID 70482189

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(dimethylamino)methyl]-6-oxo-5H-pyrrolo[3,2-c]pyridine-7-carbonitrile?
The IUPAC name of 1-benzyl-3-[(dimethylamino)methyl]-6-oxo-5H-pyrrolo[3,2-c]pyridine-7-carbonitrile (CID 12926927) is 1-benzyl-3-[(dimethylamino)methyl]-6-oxo-5H-pyrrolo[3,2-c]pyridine-7-carbonitrile.
What is the SMILES notation for 1-benzyl-3-[(dimethylamino)methyl]-6-oxo-5H-pyrrolo[3,2-c]pyridine-7-carbonitrile?
The canonical SMILES for 1-benzyl-3-[(dimethylamino)methyl]-6-oxo-5H-pyrrolo[3,2-c]pyridine-7-carbonitrile is CN(C)Cc1cn(Cc2ccccc2)c2c(C#N)c(=O)[nH]cc12.
What is the InChIKey of 1-benzyl-3-[(dimethylamino)methyl]-6-oxo-5H-pyrrolo[3,2-c]pyridine-7-carbonitrile?
The InChIKey is RQYRBMPJLGQXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-21(2)11-14-12-22(10-13-6-4-3-5-7-13)17-15(8-19)18(23)20-9-16(14)17/h3-7,9,12H,10-11H2,1-2H3,(H,20,23).
What are the key properties of 1-benzyl-3-[(dimethylamino)methyl]-6-oxo-5H-pyrrolo[3,2-c]pyridine-7-carbonitrile?
1-benzyl-3-[(dimethylamino)methyl]-6-oxo-5H-pyrrolo[3,2-c]pyridine-7-carbonitrile has a molecular weight of 306.37 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(dimethylamino)methyl]-6-oxo-5H-pyrrolo[3,2-c]pyridine-7-carbonitrile is sourced from PubChem (CID 12926927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).