[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone

C21H29N5O — CID 5052677

IUPAC[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCN1CCN(c2ncc(C(=O)N3CCN(C)CC3)c3ccccc23)CC1
InChIInChI=1S/C21H29N5O/c1-3-24-10-14-25(15-11-24)20-18-7-5-4-6-17(18)19(16-22-20)21(27)26-12-8-23(2)9-13-26/h4-7,16H,3,8-15H2,1-2H3
InChIKeyXWESTZIRRPMCLD-UHFFFAOYSA-N
MW367.50 g/mol
LogP1.76
Rot. Bonds3

About [1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone

[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 5052677) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is [1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID5052677
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCN1CCN(c2ncc(C(=O)N3CCN(C)CC3)c3ccccc23)CC1
InChIInChI=1S/C21H29N5O/c1-3-24-10-14-25(15-11-24)20-18-7-5-4-6-17(18)19(16-22-20)21(27)26-12-8-23(2)9-13-26/h4-7,16H,3,8-15H2,1-2H3
InChIKeyXWESTZIRRPMCLD-UHFFFAOYSA-N
XLogP1.76
TPSA42.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylpiperazin-1-yl)-(1-pyrrolidin-1-ylisoquinolin-4-yl)methanone
CID 46360427
1-(4-methylpiperazin-1-yl)isoquinoline-4-carboxylic acid
CID 106766477
1-(4-methyl-1,4-diazepan-1-yl)isoquinoline-4-carboxylic acid
CID 106766526
[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]-pyrrolidin-1-ylmethanone
CID 122174435
morpholin-4-yl-(1-morpholin-4-ylisoquinolin-4-yl)methanone
CID 46360302
(4-phenylpiperazin-1-yl)-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 122174293
N-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 122174520
morpholin-4-yl-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 15992231
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 22334042
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-pyrimidin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 122174457
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(4-pyridin-2-ylpiperazin-1-yl)isoquinolin-4-yl]methanone
CID 126476890
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone
CID 22330805

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 5052677) is [1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone is CCN1CCN(c2ncc(C(=O)N3CCN(C)CC3)c3ccccc23)CC1.
What is the InChIKey of [1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is XWESTZIRRPMCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-3-24-10-14-25(15-11-24)20-18-7-5-4-6-17(18)19(16-22-20)21(27)26-12-8-23(2)9-13-26/h4-7,16H,3,8-15H2,1-2H3.
What are the key properties of [1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 367.50 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylpiperazin-1-yl)isoquinolin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 5052677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).