(1R,2S,6R,7S)-4-[[(1R,2R)-2-methylcyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C17H25NO2 — CID 130421231

IUPAC(1R,2S,6R,7S)-4-[[(1R,2R)-2-methylcyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@@H]1CCCC[C@H]1CN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O
InChIInChI=1S/C17H25NO2/c1-10-4-2-3-5-13(10)9-18-16(19)14-11-6-7-12(8-11)15(14)17(18)20/h10-15H,2-9H2,1H3/t10-,11-,12+,13+,14+,15-/m1/s1
InChIKeyOCPFSHIOVBQRPI-SPJHXALWSA-N
MW275.39 g/mol
LogP2.84
Rot. Bonds2

About (1R,2S,6R,7S)-4-[[(1R,2R)-2-methylcyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6R,7S)-4-[[(1R,2R)-2-methylcyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 130421231) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-[[(1R,2R)-2-methylcyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-[[(1R,2R)-2-methylcyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID130421231
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(1R,2S,6R,7S)-4-[[(1R,2R)-2-methylcyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESC[C@@H]1CCCC[C@H]1CN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O
InChIInChI=1S/C17H25NO2/c1-10-4-2-3-5-13(10)9-18-16(19)14-11-6-7-12(8-11)15(14)17(18)20/h10-15H,2-9H2,1H3/t10-,11-,12+,13+,14+,15-/m1/s1
InChIKeyOCPFSHIOVBQRPI-SPJHXALWSA-N
XLogP2.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-[[(1R,2R)-2-methylcyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-[[(1R,2R)-2-methylcyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 130421231) is (1R,2S,6R,7S)-4-[[(1R,2R)-2-methylcyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-[[(1R,2R)-2-methylcyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-[[(1R,2R)-2-methylcyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is C[C@@H]1CCCC[C@H]1CN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O.
What is the InChIKey of (1R,2S,6R,7S)-4-[[(1R,2R)-2-methylcyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is OCPFSHIOVBQRPI-SPJHXALWSA-N. The full InChI is InChI=1S/C17H25NO2/c1-10-4-2-3-5-13(10)9-18-16(19)14-11-6-7-12(8-11)15(14)17(18)20/h10-15H,2-9H2,1H3/t10-,11-,12+,13+,14+,15-/m1/s1.
What are the key properties of (1R,2S,6R,7S)-4-[[(1R,2R)-2-methylcyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7S)-4-[[(1R,2R)-2-methylcyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 275.39 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-[[(1R,2R)-2-methylcyclohexyl]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 130421231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).