(2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C18H28N4O3 — CID 134804351

IUPAC(2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(=O)N1CCN(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C18H28N4O3/c1-13(23)19-5-7-20(8-6-19)18(25)21-10-14-9-15(12-21)16-3-2-4-17(24)22(16)11-14/h14-16H,2-12H2,1H3/t14?,15?,16-/m1/s1
InChIKeyXYJMDLZDNJRFSY-UYSNPLJNSA-N
MW348.45 g/mol
LogP0.60
Rot. Bonds

About (2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 134804351) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is (2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID134804351
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name(2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCC(=O)N1CCN(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C18H28N4O3/c1-13(23)19-5-7-20(8-6-19)18(25)21-10-14-9-15(12-21)16-3-2-4-17(24)22(16)11-14/h14-16H,2-12H2,1H3/t14?,15?,16-/m1/s1
InChIKeyXYJMDLZDNJRFSY-UYSNPLJNSA-N
XLogP0.60
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

(1R,2R,9S)-11-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195617
N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]cyclopropanecarboxamide
CID 134804376
N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propane-1-sulfonamide
CID 110195581
(2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804201
11-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 156610610
(2R)-11-(cyclobutanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804361
(1R,2R,9S)-11-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195683
(1R,2R,9R)-11-[4-(4-prop-2-enylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195491
(1R,2R,9R)-11-(3,3-dimethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194972
(1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195686
(2R)-11-[4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804657
(2R)-11-[4-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171153798

Frequently Asked Questions

What is the IUPAC name of (2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 134804351) is (2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CC(=O)N1CCN(C(=O)N2CC3CC(C2)[C@H]2CCCC(=O)N2C3)CC1.
What is the InChIKey of (2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is XYJMDLZDNJRFSY-UYSNPLJNSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-13(23)19-5-7-20(8-6-19)18(25)21-10-14-9-15(12-21)16-3-2-4-17(24)22(16)11-14/h14-16H,2-12H2,1H3/t14?,15?,16-/m1/s1.
What are the key properties of (2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 348.45 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 134804351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).