4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylamino]quinoline-2-carbonitrile

C25H21N5 — CID 133318419

IUPAC4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylamino]quinoline-2-carbonitrile
SMILESN#Cc1cc(NCc2ccc(N3CCc4ccccc4C3)nc2)c2ccccc2n1
InChIInChI=1S/C25H21N5/c26-14-21-13-24(22-7-3-4-8-23(22)29-21)27-15-18-9-10-25(28-16-18)30-12-11-19-5-1-2-6-20(19)17-30/h1-10,13,16H,11-12,15,17H2,(H,27,29)
InChIKeyUPPJFULWWFMASW-UHFFFAOYSA-N
MW391.48 g/mol
LogP4.68
Rot. Bonds4

About 4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylamino]quinoline-2-carbonitrile

4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylamino]quinoline-2-carbonitrile (PubChem CID 133318419) has the molecular formula C25H21N5 and a molecular weight of 391.48 g/mol. Its IUPAC name is 4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylamino]quinoline-2-carbonitrile.

Molecular Properties

Compound Name4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylamino]quinoline-2-carbonitrile
PubChem CID133318419
Molecular FormulaC25H21N5
Molecular Weight391.48 g/mol
Exact Mass391.18
IUPAC Name4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylamino]quinoline-2-carbonitrile
SMILESN#Cc1cc(NCc2ccc(N3CCc4ccccc4C3)nc2)c2ccccc2n1
InChIInChI=1S/C25H21N5/c26-14-21-13-24(22-7-3-4-8-23(22)29-21)27-15-18-9-10-25(28-16-18)30-12-11-19-5-1-2-6-20(19)17-30/h1-10,13,16H,11-12,15,17H2,(H,27,29)
InChIKeyUPPJFULWWFMASW-UHFFFAOYSA-N
XLogP4.68
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylamino]quinoline-2-carbonitrile?
The IUPAC name of 4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylamino]quinoline-2-carbonitrile (CID 133318419) is 4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylamino]quinoline-2-carbonitrile.
What is the SMILES notation for 4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylamino]quinoline-2-carbonitrile?
The canonical SMILES for 4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylamino]quinoline-2-carbonitrile is N#Cc1cc(NCc2ccc(N3CCc4ccccc4C3)nc2)c2ccccc2n1.
What is the InChIKey of 4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylamino]quinoline-2-carbonitrile?
The InChIKey is UPPJFULWWFMASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5/c26-14-21-13-24(22-7-3-4-8-23(22)29-21)27-15-18-9-10-25(28-16-18)30-12-11-19-5-1-2-6-20(19)17-30/h1-10,13,16H,11-12,15,17H2,(H,27,29).
What are the key properties of 4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylamino]quinoline-2-carbonitrile?
4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylamino]quinoline-2-carbonitrile has a molecular weight of 391.48 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylamino]quinoline-2-carbonitrile is sourced from PubChem (CID 133318419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).