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

C24H30N2O4 — CID 124939373

IUPAC2-(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
SMILESO=C(COc1ccc2c(c1)OCO2)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]21
InChIInChI=1S/C24H30N2O4/c27-23(14-28-19-6-7-21-22(12-19)30-15-29-21)26-9-3-4-16-10-17-11-18(24(16)26)13-25-8-2-1-5-20(17)25/h6-7,10,12,17-18,20,24H,1-5,8-9,11,13-15H2/t17-,18+,20-,24-/m0/s1
InChIKeyVBSIUGOTPKTTKF-KBVWPGPTSA-N
MW410.51 g/mol
LogP3.22
Rot. Bonds3

About 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

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 (PubChem CID 124939373) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID124939373
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name2-(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
SMILESO=C(COc1ccc2c(c1)OCO2)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]21
InChIInChI=1S/C24H30N2O4/c27-23(14-28-19-6-7-21-22(12-19)30-15-29-21)26-9-3-4-16-10-17-11-18(24(16)26)13-25-8-2-1-5-20(17)25/h6-7,10,12,17-18,20,24H,1-5,8-9,11,13-15H2/t17-,18+,20-,24-/m0/s1
InChIKeyVBSIUGOTPKTTKF-KBVWPGPTSA-N
XLogP3.22
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

7-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethoxy]-5-hydroxy-2,2-dimethyl-3H-chromen-4-one
CID 124939127
1-[(1S,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 100623340
1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 154808973
1-(1,3-benzodioxol-5-ylmethyl)-4-[(9R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]pyrrolidin-2-one
CID 127253257
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
[5-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]thiophen-2-yl]-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]methanone
CID 118712530
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(5-methoxyindol-1-yl)ethanone
CID 124939342
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-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone
CID 124939010
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
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(COc1ccc2c(c1)OCO2)N1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@@H]34)[C@H]21.
What is the InChIKey of 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?
The InChIKey is VBSIUGOTPKTTKF-KBVWPGPTSA-N. The full InChI is InChI=1S/C24H30N2O4/c27-23(14-28-19-6-7-21-22(12-19)30-15-29-21)26-9-3-4-16-10-17-11-18(24(16)26)13-25-8-2-1-5-20(17)25/h6-7,10,12,17-18,20,24H,1-5,8-9,11,13-15H2/t17-,18+,20-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 410.51 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124939373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).