4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane

C37H44ClN5 — CID 159758402

IUPAC4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane
SMILESC1CCCCCC1.Cc1cc2ncc(C#N)c(Cl)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCCCC3)c2cc1C
InChIInChI=1S/C18H21N3.C12H9ClN2.C7H14/c1-13-9-16-17(10-14(13)2)20-12-15(11-19)18(16)21-7-5-3-4-6-8-21;1-7-3-10-11(4-8(7)2)15-6-9(5-14)12(10)13;1-2-4-6-7-5-3-1/h9-10,12H,3-8H2,1-2H3;3-4,6H,1-2H3;1-7H2
InChIKeyNEOGTXHJROITJY-UHFFFAOYSA-N
MW594.25 g/mol
LogP10.21
Rot. Bonds1

About 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane

4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane (PubChem CID 159758402) has the molecular formula C37H44ClN5 and a molecular weight of 594.25 g/mol. Its IUPAC name is 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane.

Molecular Properties

Compound Name4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane
PubChem CID159758402
Molecular FormulaC37H44ClN5
Molecular Weight594.25 g/mol
Exact Mass593.33
IUPAC Name4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane
SMILESC1CCCCCC1.Cc1cc2ncc(C#N)c(Cl)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCCCC3)c2cc1C
InChIInChI=1S/C18H21N3.C12H9ClN2.C7H14/c1-13-9-16-17(10-14(13)2)20-12-15(11-19)18(16)21-7-5-3-4-6-8-21;1-7-3-10-11(4-8(7)2)15-6-9(5-14)12(10)13;1-2-4-6-7-5-3-1/h9-10,12H,3-8H2,1-2H3;3-4,6H,1-2H3;1-7H2
InChIKeyNEOGTXHJROITJY-UHFFFAOYSA-N
XLogP10.21
TPSA76.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.25
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane?
The IUPAC name of 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane (CID 159758402) is 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane.
What is the SMILES notation for 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane?
The canonical SMILES for 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane is C1CCCCCC1.Cc1cc2ncc(C#N)c(Cl)c2cc1C.Cc1cc2ncc(C#N)c(N3CCCCCC3)c2cc1C.
What is the InChIKey of 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane?
The InChIKey is NEOGTXHJROITJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3.C12H9ClN2.C7H14/c1-13-9-16-17(10-14(13)2)20-12-15(11-19)18(16)21-7-5-3-4-6-8-21;1-7-3-10-11(4-8(7)2)15-6-9(5-14)12(10)13;1-2-4-6-7-5-3-1/h9-10,12H,3-8H2,1-2H3;3-4,6H,1-2H3;1-7H2.
What are the key properties of 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane?
4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane has a molecular weight of 594.25 g/mol, XLogP of 10.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-6,7-dimethylquinoline-3-carbonitrile;4-chloro-6,7-dimethylquinoline-3-carbonitrile;cycloheptane is sourced from PubChem (CID 159758402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).