(4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone

C28H28N4O2 — CID 122174591

IUPAC(4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone
SMILESCOc1ccccc1Nc1ncc(C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C28H28N4O2/c1-34-26-14-8-7-13-25(26)30-27-23-12-6-5-11-22(23)24(19-29-27)28(33)32-17-15-31(16-18-32)20-21-9-3-2-4-10-21/h2-14,19H,15-18,20H2,1H3,(H,29,30)
InChIKeyUASCBIMHJCKAEJ-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.95
Rot. Bonds6

About (4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone

(4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone (PubChem CID 122174591) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone
PubChem CID122174591
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name(4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone
SMILESCOc1ccccc1Nc1ncc(C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc12
InChIInChI=1S/C28H28N4O2/c1-34-26-14-8-7-13-25(26)30-27-23-12-6-5-11-22(23)24(19-29-27)28(33)32-17-15-31(16-18-32)20-21-9-3-2-4-10-21/h2-14,19H,15-18,20H2,1H3,(H,29,30)
InChIKeyUASCBIMHJCKAEJ-UHFFFAOYSA-N
XLogP4.95
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone with MolForge

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Related Compounds

(4-benzylpiperazin-1-yl)-[2-(2-methoxyanilino)-3-pyridinyl]methanone
CID 29264109
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone
CID 22422387
4-[[4-[2-(2-methoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]methyl]benzonitrile
CID 31111720
(4-benzylpiperazin-1-yl)-(5-bromo-2-methoxyphenyl)methanone
CID 17174738
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone
CID 136553249
(2-anilinophenyl)-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 39457794
(4-benzylpiperazin-1-yl)-(3-chloro-4,5-dimethoxyphenyl)methanone
CID 9338329
(2-methoxyphenyl)-[4-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperazin-1-yl]methanone
CID 56894068
(2,3-dimethoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone;oxalic acid
CID 90483246
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
(2-methoxyphenyl)-[4-[(4-pyridin-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 56912164
N-(3-ethoxypropyl)-1-(2-methoxyanilino)isoquinoline-4-carboxamide
CID 122174479

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone (CID 122174591) is (4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone is COc1ccccc1Nc1ncc(C(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc12.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone?
The InChIKey is UASCBIMHJCKAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-34-26-14-8-7-13-25(26)30-27-23-12-6-5-11-22(23)24(19-29-27)28(33)32-17-15-31(16-18-32)20-21-9-3-2-4-10-21/h2-14,19H,15-18,20H2,1H3,(H,29,30).
What are the key properties of (4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone has a molecular weight of 452.56 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-(2-methoxyanilino)isoquinolin-4-yl]methanone is sourced from PubChem (CID 122174591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).