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

C28H36N2O5 — CID 124939127

IUPAC7-[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
SMILESCC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)cc2O1
InChIInChI=1S/C28H36N2O5/c1-28(2)14-23(32)26-22(31)12-20(13-24(26)35-28)34-16-25(33)30-9-5-6-17-10-18-11-19(27(17)30)15-29-8-4-3-7-21(18)29/h10,12-13,18-19,21,27,31H,3-9,11,14-16H2,1-2H3/t18-,19+,21+,27+/m0/s1
InChIKeyIBBOWHCQFLNGOV-CIVIXNTOSA-N
MW480.61 g/mol
LogP3.94
Rot. Bonds3

About 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

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 (PubChem CID 124939127) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID124939127
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name7-[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
SMILESCC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)cc2O1
InChIInChI=1S/C28H36N2O5/c1-28(2)14-23(32)26-22(31)12-20(13-24(26)35-28)34-16-25(33)30-9-5-6-17-10-18-11-19(27(17)30)15-29-8-4-3-7-21(18)29/h10,12-13,18-19,21,27,31H,3-9,11,14-16H2,1-2H3/t18-,19+,21+,27+/m0/s1
InChIKeyIBBOWHCQFLNGOV-CIVIXNTOSA-N
XLogP3.94
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
(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-(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-[(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
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
(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
1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-4-(1H-indol-3-yl)butan-1-one
CID 171157163
6-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one
CID 99885297

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=O)c2c(O)cc(OCC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)cc2O1.
What is the InChIKey of 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?
The InChIKey is IBBOWHCQFLNGOV-CIVIXNTOSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-28(2)14-23(32)26-22(31)12-20(13-24(26)35-28)34-16-25(33)30-9-5-6-17-10-18-11-19(27(17)30)15-29-8-4-3-7-21(18)29/h10,12-13,18-19,21,27,31H,3-9,11,14-16H2,1-2H3/t18-,19+,21+,27+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 480.61 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124939127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).