1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-5-(dithiolan-3-yl)pentan-1-one

C23H36N2OS2 — CID 154808903

IUPAC1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-5-(dithiolan-3-yl)pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCCC2=C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C23H36N2OS2/c26-22(9-2-1-7-20-10-13-27-28-20)25-12-5-6-17-14-18-15-19(23(17)25)16-24-11-4-3-8-21(18)24/h14,18-21,23H,1-13,15-16H2/t18-,19+,20?,21-,23-/m1/s1
InChIKeyIBUFIYXHQCZETR-OODFZBMISA-N
MW420.69 g/mol
LogP5.12
Rot. Bonds5

About 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-5-(dithiolan-3-yl)pentan-1-one

1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-5-(dithiolan-3-yl)pentan-1-one (PubChem CID 154808903) has the molecular formula C23H36N2OS2 and a molecular weight of 420.69 g/mol. Its IUPAC name is 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-5-(dithiolan-3-yl)pentan-1-one.

Molecular Properties

Compound Name1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-5-(dithiolan-3-yl)pentan-1-one
PubChem CID154808903
Molecular FormulaC23H36N2OS2
Molecular Weight420.69 g/mol
Exact Mass420.23
IUPAC Name1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-5-(dithiolan-3-yl)pentan-1-one
SMILESO=C(CCCCC1CCSS1)N1CCCC2=C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21
InChIInChI=1S/C23H36N2OS2/c26-22(9-2-1-7-20-10-13-27-28-20)25-12-5-6-17-14-18-15-19(23(17)25)16-24-11-4-3-8-21(18)24/h14,18-21,23H,1-13,15-16H2/t18-,19+,20?,21-,23-/m1/s1
InChIKeyIBUFIYXHQCZETR-OODFZBMISA-N
XLogP5.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.69
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 171152803
2-(4-chlorophenyl)-1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)ethanone
CID 162914285
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
1-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 163091874
1-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-4-(1-methylindol-3-yl)butan-1-one
CID 131665243
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-indol-1-ylpropan-1-one
CID 171152685
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-indol-1-ylpropan-1-one
CID 124939065
(5S)-5-[3-[(1S,2R,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3-phenylimidazolidine-2,4-dione
CID 125430742
(1S,2R,9R,10R)-N-propan-2-yl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 124903423
2-(1,3-benzodioxol-5-yloxy)-1-[(1R,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 124939373

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-5-(dithiolan-3-yl)pentan-1-one?
The IUPAC name of 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-5-(dithiolan-3-yl)pentan-1-one (CID 154808903) is 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-5-(dithiolan-3-yl)pentan-1-one.
What is the SMILES notation for 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-5-(dithiolan-3-yl)pentan-1-one?
The canonical SMILES for 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-5-(dithiolan-3-yl)pentan-1-one is O=C(CCCCC1CCSS1)N1CCCC2=C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21.
What is the InChIKey of 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-5-(dithiolan-3-yl)pentan-1-one?
The InChIKey is IBUFIYXHQCZETR-OODFZBMISA-N. The full InChI is InChI=1S/C23H36N2OS2/c26-22(9-2-1-7-20-10-13-27-28-20)25-12-5-6-17-14-18-15-19(23(17)25)16-24-11-4-3-8-21(18)24/h14,18-21,23H,1-13,15-16H2/t18-,19+,20?,21-,23-/m1/s1.
What are the key properties of 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-5-(dithiolan-3-yl)pentan-1-one?
1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-5-(dithiolan-3-yl)pentan-1-one has a molecular weight of 420.69 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-5-(dithiolan-3-yl)pentan-1-one is sourced from PubChem (CID 154808903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).