1-(1,4-diazepan-1-yl)isoquinoline-5-carbonitrile

C15H16N4 — CID 82570971

IUPAC1-(1,4-diazepan-1-yl)isoquinoline-5-carbonitrile
SMILESN#Cc1cccc2c(N3CCCNCC3)nccc12
InChIInChI=1S/C15H16N4/c16-11-12-3-1-4-14-13(12)5-7-18-15(14)19-9-2-6-17-8-10-19/h1,3-5,7,17H,2,6,8-10H2
InChIKeyXNSCOHSGROJZJH-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.91
Rot. Bonds1

About 1-(1,4-diazepan-1-yl)isoquinoline-5-carbonitrile

1-(1,4-diazepan-1-yl)isoquinoline-5-carbonitrile (PubChem CID 82570971) has the molecular formula C15H16N4 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)isoquinoline-5-carbonitrile.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)isoquinoline-5-carbonitrile
PubChem CID82570971
Molecular FormulaC15H16N4
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name1-(1,4-diazepan-1-yl)isoquinoline-5-carbonitrile
SMILESN#Cc1cccc2c(N3CCCNCC3)nccc12
InChIInChI=1S/C15H16N4/c16-11-12-3-1-4-14-13(12)5-7-18-15(14)19-9-2-6-17-8-10-19/h1,3-5,7,17H,2,6,8-10H2
InChIKeyXNSCOHSGROJZJH-UHFFFAOYSA-N
XLogP1.91
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-piperazin-1-ylisoquinolin-5-amine
CID 82570237
3-(1,4-diazepan-1-yl)pyrazine-2-carbonitrile
CID 18526471
2-(3-piperazin-1-ylazetidin-1-yl)pyridine-3-carbonitrile
CID 66195251
1-(piperidin-4-ylmethoxy)isoquinoline-5-carbonitrile
CID 82569770
1-(1,4-diazepan-1-yl)-7-methylisoquinoline
CID 82570872
3-piperazin-1-ylpyridazine-4-carbonitrile
CID 80507407
1-(1,4-diazepan-1-yl)-8-methylisoquinolin-5-amine
CID 82570609
4-(1,4-diazepan-1-yl)quinoline
CID 61339543
[2-(1,4-diazepan-1-yl)-3-pyridinyl]methanamine
CID 170875415
1-(azetidin-1-yl)-5-propan-2-ylisoquinoline
CID 176668172
2-(1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 16793315
2-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 58826334

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)isoquinoline-5-carbonitrile?
The IUPAC name of 1-(1,4-diazepan-1-yl)isoquinoline-5-carbonitrile (CID 82570971) is 1-(1,4-diazepan-1-yl)isoquinoline-5-carbonitrile.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)isoquinoline-5-carbonitrile?
The canonical SMILES for 1-(1,4-diazepan-1-yl)isoquinoline-5-carbonitrile is N#Cc1cccc2c(N3CCCNCC3)nccc12.
What is the InChIKey of 1-(1,4-diazepan-1-yl)isoquinoline-5-carbonitrile?
The InChIKey is XNSCOHSGROJZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4/c16-11-12-3-1-4-14-13(12)5-7-18-15(14)19-9-2-6-17-8-10-19/h1,3-5,7,17H,2,6,8-10H2.
What are the key properties of 1-(1,4-diazepan-1-yl)isoquinoline-5-carbonitrile?
1-(1,4-diazepan-1-yl)isoquinoline-5-carbonitrile has a molecular weight of 252.32 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)isoquinoline-5-carbonitrile is sourced from PubChem (CID 82570971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).