[6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone

C27H26N6O — CID 164711599

IUPAC[6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILES[C-]#[N+]c1cnc2nccc(NCCc3ccc4cc(C(=O)N5CCN(C)CC5)ccc4c3)c2c1
InChIInChI=1S/C27H26N6O/c1-28-23-17-24-25(8-10-30-26(24)31-18-23)29-9-7-19-3-4-21-16-22(6-5-20(21)15-19)27(34)33-13-11-32(2)12-14-33/h3-6,8,10,15-18H,7,9,11-14H2,2H3,(H,29,30,31)
InChIKeyOMNCWKZOSYQUGF-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.38
Rot. Bonds5

About [6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone

[6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 164711599) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is [6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID164711599
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name[6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILES[C-]#[N+]c1cnc2nccc(NCCc3ccc4cc(C(=O)N5CCN(C)CC5)ccc4c3)c2c1
InChIInChI=1S/C27H26N6O/c1-28-23-17-24-25(8-10-30-26(24)31-18-23)29-9-7-19-3-4-21-16-22(6-5-20(21)15-19)27(34)33-13-11-32(2)12-14-33/h3-6,8,10,15-18H,7,9,11-14H2,2H3,(H,29,30,31)
InChIKeyOMNCWKZOSYQUGF-UHFFFAOYSA-N
XLogP4.38
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[6-[2-[(6-isocyanoquinolin-4-yl)amino]ethyl]naphthalene-2-carbonyl]piperazine-1-carboxylate
CID 153455087
[6-[2-[(6-iodoquinolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 164711582
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
[6-[2-(methylamino)ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 146407864
(4-methylpiperazin-1-yl)-[6-[2-(quinazolin-4-ylamino)ethyl]naphthalen-2-yl]methanone
CID 175723152
[6-[2-[(6-iodoquinazolin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 162343380
4-[2-[6-(4-propan-2-ylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinoline-6-carbonitrile
CID 147881461
4-[2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]ethylamino]quinazoline-6-carbonitrile;dihydrochloride
CID 142770728
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
[4-[2-(4-methoxyphenyl)ethylamino]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109208083
2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]acetonitrile
CID 146403454

Frequently Asked Questions

What is the IUPAC name of [6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 164711599) is [6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone is [C-]#[N+]c1cnc2nccc(NCCc3ccc4cc(C(=O)N5CCN(C)CC5)ccc4c3)c2c1.
What is the InChIKey of [6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is OMNCWKZOSYQUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-28-23-17-24-25(8-10-30-26(24)31-18-23)29-9-7-19-3-4-21-16-22(6-5-20(21)15-19)27(34)33-13-11-32(2)12-14-33/h3-6,8,10,15-18H,7,9,11-14H2,2H3,(H,29,30,31).
What are the key properties of [6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone?
[6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 450.55 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[(6-isocyano-1,8-naphthyridin-4-yl)amino]ethyl]naphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 164711599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).