[6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone

C27H27IN4O — CID 164711582

IUPAC[6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(I)cc45)ccc3c2)CC1
InChIInChI=1S/C27H27IN4O/c1-31-12-14-32(15-13-31)27(33)22-5-4-20-16-19(2-3-21(20)17-22)8-10-29-26-9-11-30-25-7-6-23(28)18-24(25)26/h2-7,9,11,16-18H,8,10,12-15H2,1H3,(H,29,30)
InChIKeyKMAYEONWEPQYGP-UHFFFAOYSA-N
MW550.44 g/mol
LogP5.03
Rot. Bonds5

About [6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone

[6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 164711582) has the molecular formula C27H27IN4O and a molecular weight of 550.44 g/mol. Its IUPAC name is [6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID164711582
Molecular FormulaC27H27IN4O
Molecular Weight550.44 g/mol
Exact Mass550.12
IUPAC Name[6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(I)cc45)ccc3c2)CC1
InChIInChI=1S/C27H27IN4O/c1-31-12-14-32(15-13-31)27(33)22-5-4-20-16-19(2-3-21(20)17-22)8-10-29-26-9-11-30-25-7-6-23(28)18-24(25)26/h2-7,9,11,16-18H,8,10,12-15H2,1H3,(H,29,30)
InChIKeyKMAYEONWEPQYGP-UHFFFAOYSA-N
XLogP5.03
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 162343380
4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]-1,7-naphthyridine-6-carbonitrile
CID 151453562
4-bromo-6-isocyanoquinoline;6-iodo-1H-quinolin-4-one;bis([6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone)
CID 164990739
4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile
CID 147881461
[6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 164711599
tert-butyl 4-[6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate
CID 153455087
(4-methylpiperazin-1-yl)-[6-[2-(quinazolin-4-ylamino)ethyl]naphthalen-2-yl]methanone
CID 175723152
N-[4-[6-[2-[(6-cyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]-1-oxo-1,4-thiazinan-1-ylidene]-2,2,2-trifluoroacetamide
CID 162464897
[6-[2-(methylamino)ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 146407864
4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride
CID 142770728
[4-[2-(4-methoxyphenyl)ethylamino]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208083
4-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethylamino]quinazoline-6-carbonitrile
CID 71679494

Frequently Asked Questions

What is the IUPAC name of [6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 164711582) is [6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc3cc(CCNc4ccnc5ccc(I)cc45)ccc3c2)CC1.
What is the InChIKey of [6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is KMAYEONWEPQYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27IN4O/c1-31-12-14-32(15-13-31)27(33)22-5-4-20-16-19(2-3-21(20)17-22)8-10-29-26-9-11-30-25-7-6-23(28)18-24(25)26/h2-7,9,11,16-18H,8,10,12-15H2,1H3,(H,29,30).
What are the key properties of [6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone?
[6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 550.44 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 164711582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).