7,8-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile

C22H26N4O2 — CID 652067

IUPAC7,8-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
SMILESCc1ccc2cc(C#N)c(N3CCCN(C(=O)C4CCCO4)CC3)nc2c1C
InChIInChI=1S/C22H26N4O2/c1-15-6-7-17-13-18(14-23)21(24-20(17)16(15)2)25-8-4-9-26(11-10-25)22(27)19-5-3-12-28-19/h6-7,13,19H,3-5,8-12H2,1-2H3
InChIKeyJPDZBDYUZKBBCI-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.94
Rot. Bonds2

About 7,8-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile

7,8-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile (PubChem CID 652067) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 7,8-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name7,8-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
PubChem CID652067
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name7,8-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile
SMILESCc1ccc2cc(C#N)c(N3CCCN(C(=O)C4CCCO4)CC3)nc2c1C
InChIInChI=1S/C22H26N4O2/c1-15-6-7-17-13-18(14-23)21(24-20(17)16(15)2)25-8-4-9-26(11-10-25)22(27)19-5-3-12-28-19/h6-7,13,19H,3-5,8-12H2,1-2H3
InChIKeyJPDZBDYUZKBBCI-UHFFFAOYSA-N
XLogP2.94
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7,8-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
The IUPAC name of 7,8-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile (CID 652067) is 7,8-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 7,8-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
The canonical SMILES for 7,8-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile is Cc1ccc2cc(C#N)c(N3CCCN(C(=O)C4CCCO4)CC3)nc2c1C.
What is the InChIKey of 7,8-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
The InChIKey is JPDZBDYUZKBBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-15-6-7-17-13-18(14-23)21(24-20(17)16(15)2)25-8-4-9-26(11-10-25)22(27)19-5-3-12-28-19/h6-7,13,19H,3-5,8-12H2,1-2H3.
What are the key properties of 7,8-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile?
7,8-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile has a molecular weight of 378.48 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-2-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 652067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).