(1R,2R,9S)-11-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C21H32N4O3 — CID 110195617

IUPAC(1R,2R,9S)-11-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(C1CCC1)N1CCN(C(=O)N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C21H32N4O3/c26-19-6-2-5-18-17-11-15(13-25(18)19)12-24(14-17)21(28)23-9-7-22(8-10-23)20(27)16-3-1-4-16/h15-18H,1-14H2/t15-,17-,18-/m1/s1
InChIKeySFFGUQRIWCULNU-KBAYOESNSA-N
MW388.51 g/mol
LogP1.38
Rot. Bonds1

About (1R,2R,9S)-11-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2R,9S)-11-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 110195617) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is (1R,2R,9S)-11-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2R,9S)-11-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID110195617
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name(1R,2R,9S)-11-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(C1CCC1)N1CCN(C(=O)N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C21H32N4O3/c26-19-6-2-5-18-17-11-15(13-25(18)19)12-24(14-17)21(28)23-9-7-22(8-10-23)20(27)16-3-1-4-16/h15-18H,1-14H2/t15-,17-,18-/m1/s1
InChIKeySFFGUQRIWCULNU-KBAYOESNSA-N
XLogP1.38
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2R,9S)-11-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

(2R)-11-(cyclobutanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804361
(2R)-11-(4-acetylpiperazine-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804351
(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
(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
N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]cyclopropanecarboxamide
CID 134804376
11-[4-(pyrazine-2-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 156610610
(2R)-11-[4-(6-methylpyridine-3-carbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 134804201
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
(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,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-[2-(4-fluorophenoxy)acetyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171153798
2-cyclohexyl-N-[1-[(1R,2R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]acetamide
CID 110195552

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S)-11-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2R,9S)-11-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 110195617) is (1R,2R,9S)-11-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2R,9S)-11-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2R,9S)-11-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(C1CCC1)N1CCN(C(=O)N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)CC1.
What is the InChIKey of (1R,2R,9S)-11-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is SFFGUQRIWCULNU-KBAYOESNSA-N. The full InChI is InChI=1S/C21H32N4O3/c26-19-6-2-5-18-17-11-15(13-25(18)19)12-24(14-17)21(28)23-9-7-22(8-10-23)20(27)16-3-1-4-16/h15-18H,1-14H2/t15-,17-,18-/m1/s1.
What are the key properties of (1R,2R,9S)-11-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2R,9S)-11-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 388.51 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S)-11-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 110195617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).