4-[[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile

C27H29N5O2 — CID 55470649

IUPAC4-[[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(c3cc(C(=O)N4CCOCC4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C27H29N5O2/c28-19-21-6-8-22(9-7-21)20-30-10-3-11-31(13-12-30)26-18-24(23-4-1-2-5-25(23)29-26)27(33)32-14-16-34-17-15-32/h1-2,4-9,18H,3,10-17,20H2
InChIKeyVOPQYHUXUGBVMG-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.29
Rot. Bonds4

About 4-[[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 55470649) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID55470649
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name4-[[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(c3cc(C(=O)N4CCOCC4)c4ccccc4n3)CC2)cc1
InChIInChI=1S/C27H29N5O2/c28-19-21-6-8-22(9-7-21)20-30-10-3-11-31(13-12-30)26-18-24(23-4-1-2-5-25(23)29-26)27(33)32-14-16-34-17-15-32/h1-2,4-9,18H,3,10-17,20H2
InChIKeyVOPQYHUXUGBVMG-UHFFFAOYSA-N
XLogP3.29
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55448995
4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55792009
[4-(3-chlorophenyl)piperazin-1-yl]-(2-morpholin-4-ylquinolin-4-yl)methanone
CID 6616505
4-[[4-(2-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 55622621
4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 17492366
4-[4-(2-thiophen-2-ylquinoline-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720795
4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279594
4-[[4-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 133290411
morpholin-4-yl-[2-(4-pyridin-3-ylsulfonylpiperazin-1-yl)quinolin-4-yl]methanone
CID 55638328
(2-aminoquinolin-4-yl)-(1,4-oxazepan-4-yl)methanone
CID 62967322
2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]quinoline-4-carbonitrile
CID 171334885
4-[[4-(2,3-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277247

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 55470649) is 4-[[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(c3cc(C(=O)N4CCOCC4)c4ccccc4n3)CC2)cc1.
What is the InChIKey of 4-[[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is VOPQYHUXUGBVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c28-19-21-6-8-22(9-7-21)20-30-10-3-11-31(13-12-30)26-18-24(23-4-1-2-5-25(23)29-26)27(33)32-14-16-34-17-15-32/h1-2,4-9,18H,3,10-17,20H2.
What are the key properties of 4-[[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 455.56 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 55470649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).