5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

C17H22N4O2 — CID 67278550

IUPAC5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCCn1c(=O)n([C@H]2CCCC[C@H]2OC)c2c3cc[nH]c3ncc21
InChIInChI=1S/C17H22N4O2/c1-3-20-13-10-19-16-11(8-9-18-16)15(13)21(17(20)22)12-6-4-5-7-14(12)23-2/h8-10,12,14H,3-7H2,1-2H3,(H,18,19)/t12-,14+/m0/s1
InChIKeyDMUBJPQYUQKPQD-GXTWGEPZSA-N
MW314.39 g/mol
LogP2.83
Rot. Bonds3

About 5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 67278550) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.

Molecular Properties

Compound Name5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID67278550
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCCn1c(=O)n([C@H]2CCCC[C@H]2OC)c2c3cc[nH]c3ncc21
InChIInChI=1S/C17H22N4O2/c1-3-20-13-10-19-16-11(8-9-18-16)15(13)21(17(20)22)12-6-4-5-7-14(12)23-2/h8-10,12,14H,3-7H2,1-2H3,(H,18,19)/t12-,14+/m0/s1
InChIKeyDMUBJPQYUQKPQD-GXTWGEPZSA-N
XLogP2.83
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one with MolForge

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Related Compounds

3-(2-methoxycyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
CID 59292049
3-(2-methylcyclohexyl)-5-(3-phenoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278297
5-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-3-[(1S)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 143392943
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[(2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 71221952
3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 58382277
3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 15953425
1-(4-methoxycyclohexyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 71264306
1-cyclohexyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one
CID 172801143
3-(3-methylcyclohexyl)-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one
CID 59291864
3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395538
3-cyclohexyl-4-[(4-methoxyphenyl)methyl]-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 156786336
13-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-2-yl]-11-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-10,12-dione
CID 172721372

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The IUPAC name of 5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 67278550) is 5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.
What is the SMILES notation for 5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The canonical SMILES for 5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is CCn1c(=O)n([C@H]2CCCC[C@H]2OC)c2c3cc[nH]c3ncc21.
What is the InChIKey of 5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is DMUBJPQYUQKPQD-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-3-20-13-10-19-16-11(8-9-18-16)15(13)21(17(20)22)12-6-4-5-7-14(12)23-2/h8-10,12,14H,3-7H2,1-2H3,(H,18,19)/t12-,14+/m0/s1.
What are the key properties of 5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one has a molecular weight of 314.39 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is sourced from PubChem (CID 67278550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).