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)

C75H65BrIN13O3 — CID 164990739

IUPAC4-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)
SMILESO=c1cc[nH]c2ccc(I)cc12.[C-]#[N+]c1ccc2nccc(Br)c2c1.[C-]#[N+]c1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCN(C)CC5)ccc4c3)c2c1.[C-]#[N+]c1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCN(C)CC5)ccc4c3)c2c1
InChIInChI=1S/2C28H27N5O.C10H5BrN2.C9H6INO/c2*1-29-24-7-8-26-25(19-24)27(10-12-31-26)30-11-9-20-3-4-22-18-23(6-5-21(22)17-20)28(34)33-15-13-32(2)14-16-33;1-12-7-2-3-10-8(6-7)9(11)4-5-13-10;10-6-1-2-8-7(5-6)9(12)3-4-11-8/h2*3-8,10,12,17-19H,9,11,13-16H2,2H3,(H,30,31);2-6H;1-5H,(H,11,12)
InChIKeyGUXKIMKTLWQRHX-UHFFFAOYSA-N
MW1403.24 g/mol
LogP15.64
Rot. Bonds10

About 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)

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) (PubChem CID 164990739) has the molecular formula C75H65BrIN13O3 and a molecular weight of 1403.24 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name4-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)
PubChem CID164990739
Molecular FormulaC75H65BrIN13O3
Molecular Weight1403.24 g/mol
Exact Mass1401.36
IUPAC Name4-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)
SMILESO=c1cc[nH]c2ccc(I)cc12.[C-]#[N+]c1ccc2nccc(Br)c2c1.[C-]#[N+]c1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCN(C)CC5)ccc4c3)c2c1.[C-]#[N+]c1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCN(C)CC5)ccc4c3)c2c1
InChIInChI=1S/2C28H27N5O.C10H5BrN2.C9H6INO/c2*1-29-24-7-8-26-25(19-24)27(10-12-31-26)30-11-9-20-3-4-22-18-23(6-5-21(22)17-20)28(34)33-15-13-32(2)14-16-33;1-12-7-2-3-10-8(6-7)9(11)4-5-13-10;10-6-1-2-8-7(5-6)9(12)3-4-11-8/h2*3-8,10,12,17-19H,9,11,13-16H2,2H3,(H,30,31);2-6H;1-5H,(H,11,12)
InChIKeyGUXKIMKTLWQRHX-UHFFFAOYSA-N
XLogP15.64
TPSA155.77 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001403.24
LogP ≤ 515.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 164711582
tert-butyl 4-[6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate
CID 153455087
[6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 164711599
[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-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile
CID 147881461
(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-(4-methylpiperazine-1-carbonyl)phenyl]ethylamino]quinazoline-6-carbonitrile
CID 71679494
[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-(1H-indol-5-yl)methanone
CID 15166395

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is O=c1cc[nH]c2ccc(I)cc12.[C-]#[N+]c1ccc2nccc(Br)c2c1.[C-]#[N+]c1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCN(C)CC5)ccc4c3)c2c1.[C-]#[N+]c1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCN(C)CC5)ccc4c3)c2c1.
What is the InChIKey of 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)?
The InChIKey is GUXKIMKTLWQRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H27N5O.C10H5BrN2.C9H6INO/c2*1-29-24-7-8-26-25(19-24)27(10-12-31-26)30-11-9-20-3-4-22-18-23(6-5-21(22)17-20)28(34)33-15-13-32(2)14-16-33;1-12-7-2-3-10-8(6-7)9(11)4-5-13-10;10-6-1-2-8-7(5-6)9(12)3-4-11-8/h2*3-8,10,12,17-19H,9,11,13-16H2,2H3,(H,30,31);2-6H;1-5H,(H,11,12).
What are the key properties of 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)?
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) has a molecular weight of 1403.24 g/mol, XLogP of 15.64, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 164990739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).