5-benzyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C29H27N7O — CID 57400489

IUPAC5-benzyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(N2CCCNCC2)n(Cc2ccccc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12
InChIInChI=1S/C29H27N7O/c30-17-24-26-27(29(37)35(20-33-26)19-25-23-10-5-4-9-22(23)11-13-32-25)36(18-21-7-2-1-3-8-21)28(24)34-15-6-12-31-14-16-34/h1-5,7-11,13,20,31H,6,12,14-16,18-19H2
InChIKeyRUVZAHOBWRUUDV-UHFFFAOYSA-N
MW489.58 g/mol
LogP3.51
Rot. Bonds5

About 5-benzyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

5-benzyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57400489) has the molecular formula C29H27N7O and a molecular weight of 489.58 g/mol. Its IUPAC name is 5-benzyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name5-benzyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
PubChem CID57400489
Molecular FormulaC29H27N7O
Molecular Weight489.58 g/mol
Exact Mass489.23
IUPAC Name5-benzyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
SMILESN#Cc1c(N2CCCNCC2)n(Cc2ccccc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12
InChIInChI=1S/C29H27N7O/c30-17-24-26-27(29(37)35(20-33-26)19-25-23-10-5-4-9-22(23)11-13-32-25)36(18-21-7-2-1-3-8-21)28(24)34-15-6-12-31-14-16-34/h1-5,7-11,13,20,31H,6,12,14-16,18-19H2
InChIKeyRUVZAHOBWRUUDV-UHFFFAOYSA-N
XLogP3.51
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 5-benzyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 57400489) is 5-benzyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 5-benzyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 5-benzyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is N#Cc1c(N2CCCNCC2)n(Cc2ccccc2)c2c(=O)n(Cc3nccc4ccccc34)cnc12.
What is the InChIKey of 5-benzyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is RUVZAHOBWRUUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O/c30-17-24-26-27(29(37)35(20-33-26)19-25-23-10-5-4-9-22(23)11-13-32-25)36(18-21-7-2-1-3-8-21)28(24)34-15-6-12-31-14-16-34/h1-5,7-11,13,20,31H,6,12,14-16,18-19H2.
What are the key properties of 5-benzyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?
5-benzyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 489.58 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57400489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).