2-ethyl-1-[(1R,9S)-4-(2-methoxyethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]butan-1-one

C17H28N4O2 — CID 163336105

IUPAC2-ethyl-1-[(1R,9S)-4-(2-methoxyethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]butan-1-one
SMILESCCC(CC)C(=O)N1[C@@H]2CC[C@H]1Cc1nnc(CCOC)n1C2
InChIInChI=1S/C17H28N4O2/c1-4-12(5-2)17(22)21-13-6-7-14(21)11-20-15(8-9-23-3)18-19-16(20)10-13/h12-14H,4-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyFRMNNBAXZNHQLC-UONOGXRCSA-N
MW320.44 g/mol
LogP1.82
Rot. Bonds6

About 2-ethyl-1-[(1R,9S)-4-(2-methoxyethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]butan-1-one

2-ethyl-1-[(1R,9S)-4-(2-methoxyethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]butan-1-one (PubChem CID 163336105) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-ethyl-1-[(1R,9S)-4-(2-methoxyethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]butan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[(1R,9S)-4-(2-methoxyethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]butan-1-one
PubChem CID163336105
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name2-ethyl-1-[(1R,9S)-4-(2-methoxyethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]butan-1-one
SMILESCCC(CC)C(=O)N1[C@@H]2CC[C@H]1Cc1nnc(CCOC)n1C2
InChIInChI=1S/C17H28N4O2/c1-4-12(5-2)17(22)21-13-6-7-14(21)11-20-15(8-9-23-3)18-19-16(20)10-13/h12-14H,4-11H2,1-3H3/t13-,14+/m0/s1
InChIKeyFRMNNBAXZNHQLC-UONOGXRCSA-N
XLogP1.82
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-ethyl-1-[(1R,9S)-4-(2-methoxyethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]butan-1-one with MolForge

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Related Compounds

2-cyclopentyl-1-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]ethanone
CID 163337594
furan-3-yl-[(1R,9S)-4-propyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]methanone
CID 163336383
3-(2-methoxyethyl)-6-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 117148233
[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 163336748
1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone
CID 163337565
1-[(1R,9S)-4-(2-methylpropyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-phenoxyethanone
CID 163337397
2-ethyl-1-[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]butan-1-one
CID 134454435
1-[(1R,9S)-4-ethyl-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]-2-thiophen-2-ylethanone
CID 163336089
3-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine;hydrochloride
CID 163340773
3-(2-methoxyethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 117151863
2-propyl-N-[[7-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]pentanamide
CID 136560413
N-[(1S,5R)-8-(2-ethylbutanoyl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methylpyrazine-2-carboxamide
CID 91924373

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[(1R,9S)-4-(2-methoxyethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]butan-1-one?
The IUPAC name of 2-ethyl-1-[(1R,9S)-4-(2-methoxyethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]butan-1-one (CID 163336105) is 2-ethyl-1-[(1R,9S)-4-(2-methoxyethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]butan-1-one.
What is the SMILES notation for 2-ethyl-1-[(1R,9S)-4-(2-methoxyethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]butan-1-one?
The canonical SMILES for 2-ethyl-1-[(1R,9S)-4-(2-methoxyethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]butan-1-one is CCC(CC)C(=O)N1[C@@H]2CC[C@H]1Cc1nnc(CCOC)n1C2.
What is the InChIKey of 2-ethyl-1-[(1R,9S)-4-(2-methoxyethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]butan-1-one?
The InChIKey is FRMNNBAXZNHQLC-UONOGXRCSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-4-12(5-2)17(22)21-13-6-7-14(21)11-20-15(8-9-23-3)18-19-16(20)10-13/h12-14H,4-11H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of 2-ethyl-1-[(1R,9S)-4-(2-methoxyethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]butan-1-one?
2-ethyl-1-[(1R,9S)-4-(2-methoxyethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]butan-1-one has a molecular weight of 320.44 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[(1R,9S)-4-(2-methoxyethyl)-3,5,6,12-tetrazatricyclo[7.2.1.03,7]dodeca-4,6-dien-12-yl]butan-1-one is sourced from PubChem (CID 163336105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).