[4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl]-(5-(125I)iodo-3-pyridinyl)methanone

C21H22IN5O3 — CID 10697218

IUPAC[4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl]-(5-(125I)iodo-3-pyridinyl)methanone
SMILESCOc1cc2nc(N3CCN(C(=O)c4cncc([125I])c4)CC3)cc(N)c2cc1OC
InChIInChI=1S/C21H22IN5O3/c1-29-18-8-15-16(23)9-20(25-17(15)10-19(18)30-2)26-3-5-27(6-4-26)21(28)13-7-14(22)12-24-11-13/h7-12H,3-6H2,1-2H3,(H2,23,25)/i22-2
InChIKeyUJLHJHISNIIWBH-ONBQKKEBSA-N
MW517.34 g/mol
LogP2.80
Rot. Bonds4

About [4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl]-(5-(125I)iodo-3-pyridinyl)methanone

[4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl]-(5-(125I)iodo-3-pyridinyl)methanone (PubChem CID 10697218) has the molecular formula C21H22IN5O3 and a molecular weight of 517.34 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl]-(5-(125I)iodo-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl]-(5-(125I)iodo-3-pyridinyl)methanone
PubChem CID10697218
Molecular FormulaC21H22IN5O3
Molecular Weight517.34 g/mol
Exact Mass517.08
IUPAC Name[4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl]-(5-(125I)iodo-3-pyridinyl)methanone
SMILESCOc1cc2nc(N3CCN(C(=O)c4cncc([125I])c4)CC3)cc(N)c2cc1OC
InChIInChI=1S/C21H22IN5O3/c1-29-18-8-15-16(23)9-20(25-17(15)10-19(18)30-2)26-3-5-27(6-4-26)21(28)13-7-14(22)12-24-11-13/h7-12H,3-6H2,1-2H3,(H2,23,25)/i22-2
InChIKeyUJLHJHISNIIWBH-ONBQKKEBSA-N
XLogP2.80
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl]ethanone
CID 14068999
(2-hydroxy-2-methylpropyl) 4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazine-1-carboxylate;hydrate;hydrochloride
CID 70405343
6,7-dimethoxy-2-piperazin-1-ylquinolin-4-amine;hydrochloride
CID 90673657
4-amino-6,7-dimethoxyquinoline-2-carboxylic acid
CID 84632987
(5-hydroxy-3-pyridinyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 110854337
2-(4-amino-6,7-dimethoxyquinolin-2-yl)-7-methoxy-3,4-dihydro-1H-isoquinolin-6-ol
CID 14625302
(3,4-dimethoxyphenyl)-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]methanone
CID 108754706
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748559
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3,5-dibutyl-4-hydroxyphenyl)methanone
CID 22442243
[4-(1-amino-6,7-dimethoxyisoquinolin-3-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 14068977
(3,4-dimethoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748322
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 21183936

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl]-(5-(125I)iodo-3-pyridinyl)methanone?
The IUPAC name of [4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl]-(5-(125I)iodo-3-pyridinyl)methanone (CID 10697218) is [4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl]-(5-(125I)iodo-3-pyridinyl)methanone.
What is the SMILES notation for [4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl]-(5-(125I)iodo-3-pyridinyl)methanone?
The canonical SMILES for [4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl]-(5-(125I)iodo-3-pyridinyl)methanone is COc1cc2nc(N3CCN(C(=O)c4cncc([125I])c4)CC3)cc(N)c2cc1OC.
What is the InChIKey of [4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl]-(5-(125I)iodo-3-pyridinyl)methanone?
The InChIKey is UJLHJHISNIIWBH-ONBQKKEBSA-N. The full InChI is InChI=1S/C21H22IN5O3/c1-29-18-8-15-16(23)9-20(25-17(15)10-19(18)30-2)26-3-5-27(6-4-26)21(28)13-7-14(22)12-24-11-13/h7-12H,3-6H2,1-2H3,(H2,23,25)/i22-2.
What are the key properties of [4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl]-(5-(125I)iodo-3-pyridinyl)methanone?
[4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl]-(5-(125I)iodo-3-pyridinyl)methanone has a molecular weight of 517.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-6,7-dimethoxyquinolin-2-yl)piperazin-1-yl]-(5-(125I)iodo-3-pyridinyl)methanone is sourced from PubChem (CID 10697218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).