2-[4-(4-chlorobenzoyl)piperazin-1-yl]-7-methoxyquinolin-1-ium-3-carbonitrile

C22H20ClN4O2+ — CID 7390675

IUPAC2-[4-(4-chlorobenzoyl)piperazin-1-yl]-7-methoxyquinolin-1-ium-3-carbonitrile
SMILESCOc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)[nH+]c2c1
InChIInChI=1S/C22H19ClN4O2/c1-29-19-7-4-16-12-17(14-24)21(25-20(16)13-19)26-8-10-27(11-9-26)22(28)15-2-5-18(23)6-3-15/h2-7,12-13H,8-11H2,1H3/p+1
InChIKeyTWEOJWPRHHEILA-UHFFFAOYSA-O
MW407.88 g/mol
LogP3.15
Rot. Bonds3

About 2-[4-(4-chlorobenzoyl)piperazin-1-yl]-7-methoxyquinolin-1-ium-3-carbonitrile

2-[4-(4-chlorobenzoyl)piperazin-1-yl]-7-methoxyquinolin-1-ium-3-carbonitrile (PubChem CID 7390675) has the molecular formula C22H20ClN4O2+ and a molecular weight of 407.88 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)piperazin-1-yl]-7-methoxyquinolin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)piperazin-1-yl]-7-methoxyquinolin-1-ium-3-carbonitrile
PubChem CID7390675
Molecular FormulaC22H20ClN4O2+
Molecular Weight407.88 g/mol
Exact Mass407.13
IUPAC Name2-[4-(4-chlorobenzoyl)piperazin-1-yl]-7-methoxyquinolin-1-ium-3-carbonitrile
SMILESCOc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)[nH+]c2c1
InChIInChI=1S/C22H19ClN4O2/c1-29-19-7-4-16-12-17(14-24)21(25-20(16)13-19)26-8-10-27(11-9-26)22(28)15-2-5-18(23)6-3-15/h2-7,12-13H,8-11H2,1H3/p+1
InChIKeyTWEOJWPRHHEILA-UHFFFAOYSA-O
XLogP3.15
TPSA70.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)piperazin-1-yl]-7-methoxyquinolin-1-ium-3-carbonitrile?
The IUPAC name of 2-[4-(4-chlorobenzoyl)piperazin-1-yl]-7-methoxyquinolin-1-ium-3-carbonitrile (CID 7390675) is 2-[4-(4-chlorobenzoyl)piperazin-1-yl]-7-methoxyquinolin-1-ium-3-carbonitrile.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)piperazin-1-yl]-7-methoxyquinolin-1-ium-3-carbonitrile?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)piperazin-1-yl]-7-methoxyquinolin-1-ium-3-carbonitrile is COc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)[nH+]c2c1.
What is the InChIKey of 2-[4-(4-chlorobenzoyl)piperazin-1-yl]-7-methoxyquinolin-1-ium-3-carbonitrile?
The InChIKey is TWEOJWPRHHEILA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19ClN4O2/c1-29-19-7-4-16-12-17(14-24)21(25-20(16)13-19)26-8-10-27(11-9-26)22(28)15-2-5-18(23)6-3-15/h2-7,12-13H,8-11H2,1H3/p+1.
What are the key properties of 2-[4-(4-chlorobenzoyl)piperazin-1-yl]-7-methoxyquinolin-1-ium-3-carbonitrile?
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-7-methoxyquinolin-1-ium-3-carbonitrile has a molecular weight of 407.88 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobenzoyl)piperazin-1-yl]-7-methoxyquinolin-1-ium-3-carbonitrile is sourced from PubChem (CID 7390675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).