[1-(4-methoxyanilino)isoquinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C28H28N4O3 — CID 15987834

IUPAC[1-(4-methoxyanilino)isoquinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2ncc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccccc23)cc1
InChIInChI=1S/C28H28N4O3/c1-34-22-11-7-20(8-12-22)30-27-25-6-4-3-5-24(25)26(19-29-27)28(33)32-17-15-31(16-18-32)21-9-13-23(35-2)14-10-21/h3-14,19H,15-18H2,1-2H3,(H,29,30)
InChIKeyUMMLVCRHMVPCBI-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.96
Rot. Bonds6

About [1-(4-methoxyanilino)isoquinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[1-(4-methoxyanilino)isoquinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 15987834) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is [1-(4-methoxyanilino)isoquinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-methoxyanilino)isoquinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID15987834
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name[1-(4-methoxyanilino)isoquinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(Nc2ncc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccccc23)cc1
InChIInChI=1S/C28H28N4O3/c1-34-22-11-7-20(8-12-22)30-27-25-6-4-3-5-24(25)26(19-29-27)28(33)32-17-15-31(16-18-32)21-9-13-23(35-2)14-10-21/h3-14,19H,15-18H2,1-2H3,(H,29,30)
InChIKeyUMMLVCRHMVPCBI-UHFFFAOYSA-N
XLogP4.96
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyanilino)isoquinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-methoxyanilino)isoquinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 15987834) is [1-(4-methoxyanilino)isoquinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-methoxyanilino)isoquinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-methoxyanilino)isoquinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(Nc2ncc(C(=O)N3CCN(c4ccc(OC)cc4)CC3)c3ccccc23)cc1.
What is the InChIKey of [1-(4-methoxyanilino)isoquinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is UMMLVCRHMVPCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-34-22-11-7-20(8-12-22)30-27-25-6-4-3-5-24(25)26(19-29-27)28(33)32-17-15-31(16-18-32)21-9-13-23(35-2)14-10-21/h3-14,19H,15-18H2,1-2H3,(H,29,30).
What are the key properties of [1-(4-methoxyanilino)isoquinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[1-(4-methoxyanilino)isoquinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 468.56 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyanilino)isoquinolin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 15987834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).