4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal

C47H59N7O4 — CID 176700063

IUPAC4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal
SMILESCC(CCC=O)n1c(=O)n(C)c2cc(C#CCN3CCC(CN4CCC(CN5CCC(Oc6cccc(-c7onc8ccc(CN)cc78)c6)CC5)CC4)CC3)ccc21
InChIInChI=1S/C47H59N7O4/c1-34(6-5-27-55)54-44-13-11-35(29-45(44)50(2)47(54)56)7-4-20-51-21-14-36(15-22-51)32-52-23-16-37(17-24-52)33-53-25-18-40(19-26-53)57-41-9-3-8-39(30-41)46-42-28-38(31-48)10-12-43(42)49-58-46/h3,8-13,27-30,34,36-37,40H,5-6,14-26,31-33,48H2,1-2H3
InChIKeyWUAKKRFLURFQEM-UHFFFAOYSA-N
MW786.03 g/mol
LogP6.47
Rot. Bonds13

About 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal

4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal (PubChem CID 176700063) has the molecular formula C47H59N7O4 and a molecular weight of 786.03 g/mol. Its IUPAC name is 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal.

Molecular Properties

Compound Name4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal
PubChem CID176700063
Molecular FormulaC47H59N7O4
Molecular Weight786.03 g/mol
Exact Mass785.46
IUPAC Name4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal
SMILESCC(CCC=O)n1c(=O)n(C)c2cc(C#CCN3CCC(CN4CCC(CN5CCC(Oc6cccc(-c7onc8ccc(CN)cc78)c6)CC5)CC4)CC3)ccc21
InChIInChI=1S/C47H59N7O4/c1-34(6-5-27-55)54-44-13-11-35(29-45(44)50(2)47(54)56)7-4-20-51-21-14-36(15-22-51)32-52-23-16-37(17-24-52)33-53-25-18-40(19-26-53)57-41-9-3-8-39(30-41)46-42-28-38(31-48)10-12-43(42)49-58-46/h3,8-13,27-30,34,36-37,40H,5-6,14-26,31-33,48H2,1-2H3
InChIKeyWUAKKRFLURFQEM-UHFFFAOYSA-N
XLogP6.47
TPSA115.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.03
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal with MolForge

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Related Compounds

4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal;butane;N-fluoro-N-methylformamide;methylidenehydrazine
CID 176700062
N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-[4-[3-[4-(cyclohexylmethyl)piperazin-1-yl]prop-1-ynyl]-2-(dimethylamino)-N-formylanilino]-N-methyl-5-oxopentanamide
CID 176700094
N,N'-diamino-3-[3-[1-[(4-methylcyclohexyl)methyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide
CID 176700036
2-[5-fluoro-6-[3-[[4-[[4-[3-[5-[(Z)-N'-hydrazinylcarbamimidoyl]-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methylhex-5-enamide
CID 176700119
N'-amino-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]-2,1-benzoxazole-5-carboximidamide
CID 169143904
3-[3-(1-acetylpiperidin-4-yl)oxyphenyl]-N,N'-diamino-2,1-benzoxazole-5-carboximidamide
CID 169143762
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;3-[2-[4-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]ethoxy]propanamide
CID 176700052
[3-(1-methylpiperidin-4-yl)oxyphenyl]methanamine;hydrochloride
CID 68965595
N'-amino-3-[3-[1-[2-[2-(3-oxopropoxy)ethoxy]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;2-methylpyrrolidine-1-carbaldehyde;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;N,3,3-trimethylbutan-2-amine
CID 176700130
1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 176699984
3-[5-[3-[(2S)-2-(2-aminoethyl)morpholin-4-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138695283
(4-aminopiperidin-1-yl)-[4-[[4-[3-[3-methyl-1-[5-(methylamino)-1,5-dioxopentan-2-yl]-2-oxobenzimidazol-4-yl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-oxidosulfanium
CID 174270689

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal?
The IUPAC name of 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal (CID 176700063) is 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal.
What is the SMILES notation for 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal?
The canonical SMILES for 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal is CC(CCC=O)n1c(=O)n(C)c2cc(C#CCN3CCC(CN4CCC(CN5CCC(Oc6cccc(-c7onc8ccc(CN)cc78)c6)CC5)CC4)CC3)ccc21.
What is the InChIKey of 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal?
The InChIKey is WUAKKRFLURFQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N7O4/c1-34(6-5-27-55)54-44-13-11-35(29-45(44)50(2)47(54)56)7-4-20-51-21-14-36(15-22-51)32-52-23-16-37(17-24-52)33-53-25-18-40(19-26-53)57-41-9-3-8-39(30-41)46-42-28-38(31-48)10-12-43(42)49-58-46/h3,8-13,27-30,34,36-37,40H,5-6,14-26,31-33,48H2,1-2H3.
What are the key properties of 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal?
4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal has a molecular weight of 786.03 g/mol, XLogP of 6.47, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[4-[[4-[[4-[3-[5-(aminomethyl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]methyl]piperidin-1-yl]methyl]piperidin-1-yl]prop-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]pentanal is sourced from PubChem (CID 176700063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).