6,8-dimethyl-2-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile

C22H22N6O — CID 655912

IUPAC6,8-dimethyl-2-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
SMILESCc1cc(C)c2nc(N3CCCN(C(=O)c4cnccn4)CC3)c(C#N)cc2c1
InChIInChI=1S/C22H22N6O/c1-15-10-16(2)20-17(11-15)12-18(13-23)21(26-20)27-6-3-7-28(9-8-27)22(29)19-14-24-4-5-25-19/h4-5,10-12,14H,3,6-9H2,1-2H3
InChIKeyRNHQEZDNBSIUCI-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.87
Rot. Bonds2

About 6,8-dimethyl-2-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile

6,8-dimethyl-2-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile (PubChem CID 655912) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 6,8-dimethyl-2-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name6,8-dimethyl-2-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
PubChem CID655912
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name6,8-dimethyl-2-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
SMILESCc1cc(C)c2nc(N3CCCN(C(=O)c4cnccn4)CC3)c(C#N)cc2c1
InChIInChI=1S/C22H22N6O/c1-15-10-16(2)20-17(11-15)12-18(13-23)21(26-20)27-6-3-7-28(9-8-27)22(29)19-14-24-4-5-25-19/h4-5,10-12,14H,3,6-9H2,1-2H3
InChIKeyRNHQEZDNBSIUCI-UHFFFAOYSA-N
XLogP2.87
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-2-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 6,8-dimethyl-2-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile (CID 655912) is 6,8-dimethyl-2-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 6,8-dimethyl-2-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 6,8-dimethyl-2-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile is Cc1cc(C)c2nc(N3CCCN(C(=O)c4cnccn4)CC3)c(C#N)cc2c1.
What is the InChIKey of 6,8-dimethyl-2-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
The InChIKey is RNHQEZDNBSIUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-15-10-16(2)20-17(11-15)12-18(13-23)21(26-20)27-6-3-7-28(9-8-27)22(29)19-14-24-4-5-25-19/h4-5,10-12,14H,3,6-9H2,1-2H3.
What are the key properties of 6,8-dimethyl-2-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
6,8-dimethyl-2-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile has a molecular weight of 386.46 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-2-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 655912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).