4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile

C18H22N4 — CID 133342726

IUPAC4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile
SMILESCCCN1CCCN(c2c(C#N)cnc3ccccc23)CC1
InChIInChI=1S/C18H22N4/c1-2-8-21-9-5-10-22(12-11-21)18-15(13-19)14-20-17-7-4-3-6-16(17)18/h3-4,6-7,14H,2,5,8-12H2,1H3
InChIKeyWXQQCMZNRSALBA-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.03
Rot. Bonds3

About 4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile

4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile (PubChem CID 133342726) has the molecular formula C18H22N4 and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile
PubChem CID133342726
Molecular FormulaC18H22N4
Molecular Weight294.40 g/mol
Exact Mass294.18
IUPAC Name4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile
SMILESCCCN1CCCN(c2c(C#N)cnc3ccccc23)CC1
InChIInChI=1S/C18H22N4/c1-2-8-21-9-5-10-22(12-11-21)18-15(13-19)14-20-17-7-4-3-6-16(17)18/h3-4,6-7,14H,2,5,8-12H2,1H3
InChIKeyWXQQCMZNRSALBA-UHFFFAOYSA-N
XLogP3.03
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile?
The IUPAC name of 4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile (CID 133342726) is 4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile?
The canonical SMILES for 4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile is CCCN1CCCN(c2c(C#N)cnc3ccccc23)CC1.
What is the InChIKey of 4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile?
The InChIKey is WXQQCMZNRSALBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4/c1-2-8-21-9-5-10-22(12-11-21)18-15(13-19)14-20-17-7-4-3-6-16(17)18/h3-4,6-7,14H,2,5,8-12H2,1H3.
What are the key properties of 4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile?
4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile has a molecular weight of 294.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propyl-1,4-diazepan-1-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 133342726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).