1-(dipropylamino)isoquinoline-7-carbonitrile

C16H19N3 — CID 21085197

IUPAC1-(dipropylamino)isoquinoline-7-carbonitrile
SMILESCCCN(CCC)c1nccc2ccc(C#N)cc12
InChIInChI=1S/C16H19N3/c1-3-9-19(10-4-2)16-15-11-13(12-17)5-6-14(15)7-8-18-16/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyVPWGZTVTDMNIRR-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.73
Rot. Bonds5

About 1-(dipropylamino)isoquinoline-7-carbonitrile

1-(dipropylamino)isoquinoline-7-carbonitrile (PubChem CID 21085197) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-(dipropylamino)isoquinoline-7-carbonitrile.

Molecular Properties

Compound Name1-(dipropylamino)isoquinoline-7-carbonitrile
PubChem CID21085197
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name1-(dipropylamino)isoquinoline-7-carbonitrile
SMILESCCCN(CCC)c1nccc2ccc(C#N)cc12
InChIInChI=1S/C16H19N3/c1-3-9-19(10-4-2)16-15-11-13(12-17)5-6-14(15)7-8-18-16/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyVPWGZTVTDMNIRR-UHFFFAOYSA-N
XLogP3.73
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(dipropylamino)isoquinoline-7-carbonitrile?
The IUPAC name of 1-(dipropylamino)isoquinoline-7-carbonitrile (CID 21085197) is 1-(dipropylamino)isoquinoline-7-carbonitrile.
What is the SMILES notation for 1-(dipropylamino)isoquinoline-7-carbonitrile?
The canonical SMILES for 1-(dipropylamino)isoquinoline-7-carbonitrile is CCCN(CCC)c1nccc2ccc(C#N)cc12.
What is the InChIKey of 1-(dipropylamino)isoquinoline-7-carbonitrile?
The InChIKey is VPWGZTVTDMNIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-3-9-19(10-4-2)16-15-11-13(12-17)5-6-14(15)7-8-18-16/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(dipropylamino)isoquinoline-7-carbonitrile?
1-(dipropylamino)isoquinoline-7-carbonitrile has a molecular weight of 253.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dipropylamino)isoquinoline-7-carbonitrile is sourced from PubChem (CID 21085197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).