1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]-4-phenylbutan-1-one

C24H28N2O2 — CID 53140207

IUPAC1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]-4-phenylbutan-1-one
SMILESCOCCn1cc2c3c(cccc31)CN(C(=O)CCCc1ccccc1)CC2
InChIInChI=1S/C24H28N2O2/c1-28-16-15-25-17-21-13-14-26(18-20-10-6-11-22(25)24(20)21)23(27)12-5-9-19-7-3-2-4-8-19/h2-4,6-8,10-11,17H,5,9,12-16,18H2,1H3
InChIKeyAFBNSCCCUJHVRG-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.20
Rot. Bonds7

About 1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]-4-phenylbutan-1-one

1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]-4-phenylbutan-1-one (PubChem CID 53140207) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]-4-phenylbutan-1-one
PubChem CID53140207
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]-4-phenylbutan-1-one
SMILESCOCCn1cc2c3c(cccc31)CN(C(=O)CCCc1ccccc1)CC2
InChIInChI=1S/C24H28N2O2/c1-28-16-15-25-17-21-13-14-26(18-20-10-6-11-22(25)24(20)21)23(27)12-5-9-19-7-3-2-4-8-19/h2-4,6-8,10-11,17H,5,9,12-16,18H2,1H3
InChIKeyAFBNSCCCUJHVRG-UHFFFAOYSA-N
XLogP4.20
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]-4-phenylbutan-1-one with MolForge

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Related Compounds

3-(2-methoxyethyl)-N-(2-phenylethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140414
2-ethoxy-1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]ethanone
CID 53140198
3-(2-methoxyethyl)-N-(4-methoxyphenyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140415
N-(2,4-dimethoxyphenyl)-3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140379
3-ethyl-N-(3-methoxypropyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140477
N-benzyl-3-ethyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxamide
CID 53140475
2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557211
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-phenylpropyl)acetamide
CID 113122234
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(2-methoxyethyl)indol-3-yl]methanone
CID 71754385
1-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 15718698
1-(3-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)-2-thiophen-2-ylethanone
CID 53140270
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]-4-phenylbutan-1-one (CID 53140207) is 1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]-4-phenylbutan-1-one is COCCn1cc2c3c(cccc31)CN(C(=O)CCCc1ccccc1)CC2.
What is the InChIKey of 1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]-4-phenylbutan-1-one?
The InChIKey is AFBNSCCCUJHVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-28-16-15-25-17-21-13-14-26(18-20-10-6-11-22(25)24(20)21)23(27)12-5-9-19-7-3-2-4-8-19/h2-4,6-8,10-11,17H,5,9,12-16,18H2,1H3.
What are the key properties of 1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]-4-phenylbutan-1-one?
1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]-4-phenylbutan-1-one has a molecular weight of 376.50 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxyethyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 53140207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).