[4-(1-amino-6,7-dimethoxyisoquinolin-3-yl)piperazin-1-yl]-(furan-2-yl)methanone

C20H22N4O4 — CID 14068977

IUPAC[4-(1-amino-6,7-dimethoxyisoquinolin-3-yl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCOc1cc2cc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C20H22N4O4/c1-26-16-10-13-11-18(22-19(21)14(13)12-17(16)27-2)23-5-7-24(8-6-23)20(25)15-4-3-9-28-15/h3-4,9-12H,5-8H2,1-2H3,(H2,21,22)
InChIKeyQMSHQGHMKHHBQC-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.39
Rot. Bonds4

About [4-(1-amino-6,7-dimethoxyisoquinolin-3-yl)piperazin-1-yl]-(furan-2-yl)methanone

[4-(1-amino-6,7-dimethoxyisoquinolin-3-yl)piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 14068977) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is [4-(1-amino-6,7-dimethoxyisoquinolin-3-yl)piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(1-amino-6,7-dimethoxyisoquinolin-3-yl)piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID14068977
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name[4-(1-amino-6,7-dimethoxyisoquinolin-3-yl)piperazin-1-yl]-(furan-2-yl)methanone
SMILESCOc1cc2cc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C20H22N4O4/c1-26-16-10-13-11-18(22-19(21)14(13)12-17(16)27-2)23-5-7-24(8-6-23)20(25)15-4-3-9-28-15/h3-4,9-12H,5-8H2,1-2H3,(H2,21,22)
InChIKeyQMSHQGHMKHHBQC-UHFFFAOYSA-N
XLogP2.39
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 6200102
[4-(2,6-diaminopyrimidin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 14156152
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-(furan-2-yl)methanone;hydrochloride
CID 46782778
furan-2-yl-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]methanone
CID 16883392
[4-[6,7-dimethoxy-3-(methylamino)quinoxalin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 23934063
furan-2-yl-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]methanone
CID 171690760
[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 133367981
[4-(8,9-dimethoxy-2-methyl-2-oxo-2lambda6-thia-3,5-diazabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaen-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 12694316
[4-[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 44523465
furan-2-yl-[4-[2-(2-methoxyanilino)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 112898656
furan-2-yl-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 171130326
[4-(furan-2-carbonyl)piperazin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone
CID 109168568

Frequently Asked Questions

What is the IUPAC name of [4-(1-amino-6,7-dimethoxyisoquinolin-3-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(1-amino-6,7-dimethoxyisoquinolin-3-yl)piperazin-1-yl]-(furan-2-yl)methanone (CID 14068977) is [4-(1-amino-6,7-dimethoxyisoquinolin-3-yl)piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(1-amino-6,7-dimethoxyisoquinolin-3-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(1-amino-6,7-dimethoxyisoquinolin-3-yl)piperazin-1-yl]-(furan-2-yl)methanone is COc1cc2cc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC.
What is the InChIKey of [4-(1-amino-6,7-dimethoxyisoquinolin-3-yl)piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is QMSHQGHMKHHBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-26-16-10-13-11-18(22-19(21)14(13)12-17(16)27-2)23-5-7-24(8-6-23)20(25)15-4-3-9-28-15/h3-4,9-12H,5-8H2,1-2H3,(H2,21,22).
What are the key properties of [4-(1-amino-6,7-dimethoxyisoquinolin-3-yl)piperazin-1-yl]-(furan-2-yl)methanone?
[4-(1-amino-6,7-dimethoxyisoquinolin-3-yl)piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 382.42 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-amino-6,7-dimethoxyisoquinolin-3-yl)piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 14068977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).