2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone

C20H25ClN4O — CID 30756630

IUPAC2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(c2cc3ccccc3c(Cl)n2)CC1)N1CCCCC1
InChIInChI=1S/C20H25ClN4O/c21-20-17-7-3-2-6-16(17)14-18(22-20)24-12-10-23(11-13-24)15-19(26)25-8-4-1-5-9-25/h2-3,6-7,14H,1,4-5,8-13,15H2
InChIKeyNCZNOPGYEMRPCM-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.02
Rot. Bonds3

About 2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone

2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 30756630) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is 2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
PubChem CID30756630
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(CN1CCN(c2cc3ccccc3c(Cl)n2)CC1)N1CCCCC1
InChIInChI=1S/C20H25ClN4O/c21-20-17-7-3-2-6-16(17)14-18(22-20)24-12-10-23(11-13-24)15-19(26)25-8-4-1-5-9-25/h2-3,6-7,14H,1,4-5,8-13,15H2
InChIKeyNCZNOPGYEMRPCM-UHFFFAOYSA-N
XLogP3.02
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 154829879
1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78782292
2-[4-[4-(morpholine-4-carbonyl)quinolin-2-yl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55448995
2-piperidin-1-yl-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 567081
1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone
CID 60602385
2-[4-[2-oxo-2-(4-quinolin-2-ylpiperazin-1-yl)ethyl]piperazin-1-yl]-1-(4-quinolin-2-ylpiperazin-1-yl)ethanone
CID 4310270
2-[4-(4-methylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31921028
1-chloro-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]isoquinoline
CID 30756568
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 155974342
N-naphthalen-1-yl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboxamide
CID 17465723
2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 155800366
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone (CID 30756630) is 2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone is O=C(CN1CCN(c2cc3ccccc3c(Cl)n2)CC1)N1CCCCC1.
What is the InChIKey of 2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is NCZNOPGYEMRPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O/c21-20-17-7-3-2-6-16(17)14-18(22-20)24-12-10-23(11-13-24)15-19(26)25-8-4-1-5-9-25/h2-3,6-7,14H,1,4-5,8-13,15H2.
What are the key properties of 2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone?
2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 372.90 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 30756630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).