2-[2-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3H-isoindol-1-one

C25H31N3O2 — CID 122169637

IUPAC2-[2-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CC(=O)N1CCCC2=C[C@H]3CC(CN4CCCCC34)C21
InChIInChI=1S/C25H31N3O2/c29-23(16-27-14-18-6-1-2-8-21(18)25(27)30)28-11-5-7-17-12-19-13-20(24(17)28)15-26-10-4-3-9-22(19)26/h1-2,6,8,12,19-20,22,24H,3-5,7,9-11,13-16H2/t19-,20?,22?,24?/m0/s1
InChIKeyYANKGUFDQNGLKJ-IMSWZGAWSA-N
MW405.54 g/mol
LogP3.06
Rot. Bonds2

About 2-[2-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3H-isoindol-1-one

2-[2-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 122169637) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[2-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3H-isoindol-1-one
PubChem CID122169637
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name2-[2-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1CC(=O)N1CCCC2=C[C@H]3CC(CN4CCCCC34)C21
InChIInChI=1S/C25H31N3O2/c29-23(16-27-14-18-6-1-2-8-21(18)25(27)30)28-11-5-7-17-12-19-13-20(24(17)28)15-26-10-4-3-9-22(19)26/h1-2,6,8,12,19-20,22,24H,3-5,7,9-11,13-16H2/t19-,20?,22?,24?/m0/s1
InChIKeyYANKGUFDQNGLKJ-IMSWZGAWSA-N
XLogP3.06
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-oxopropyl]-3H-isoindol-1-one
CID 126418142
2-[3-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl)-3-oxopropyl]-3H-isoindol-1-one
CID 146034854
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
2-(3-acetylindol-1-yl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 171152679
(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
1-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(1-methylindol-3-yl)ethanone
CID 154808856
5-[2-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3-phenylimidazolidine-2,4-dione
CID 122169646
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
4-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2-methylphthalazin-1-one
CID 154808901
(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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3H-isoindol-1-one (CID 122169637) is 2-[2-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3H-isoindol-1-one is O=C1c2ccccc2CN1CC(=O)N1CCCC2=C[C@H]3CC(CN4CCCCC34)C21.
What is the InChIKey of 2-[2-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3H-isoindol-1-one?
The InChIKey is YANKGUFDQNGLKJ-IMSWZGAWSA-N. The full InChI is InChI=1S/C25H31N3O2/c29-23(16-27-14-18-6-1-2-8-21(18)25(27)30)28-11-5-7-17-12-19-13-20(24(17)28)15-26-10-4-3-9-22(19)26/h1-2,6,8,12,19-20,22,24H,3-5,7,9-11,13-16H2/t19-,20?,22?,24?/m0/s1.
What are the key properties of 2-[2-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3H-isoindol-1-one?
2-[2-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 405.54 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 122169637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).