4-[1-(hydroxymethyl)cyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H21NO3 — CID 62520549

IUPAC4-[1-(hydroxymethyl)cyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1C1(CO)CCCCC1
InChIInChI=1S/C16H21NO3/c18-9-16(6-2-1-3-7-16)17-14(19)12-10-4-5-11(8-10)13(12)15(17)20/h4-5,10-13,18H,1-3,6-9H2
InChIKeyMMGUICHGSBVMOE-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.49
Rot. Bonds2

About 4-[1-(hydroxymethyl)cyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[1-(hydroxymethyl)cyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 62520549) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[1-(hydroxymethyl)cyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[1-(hydroxymethyl)cyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID62520549
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[1-(hydroxymethyl)cyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1C1(CO)CCCCC1
InChIInChI=1S/C16H21NO3/c18-9-16(6-2-1-3-7-16)17-14(19)12-10-4-5-11(8-10)13(12)15(17)20/h4-5,10-13,18H,1-3,6-9H2
InChIKeyMMGUICHGSBVMOE-UHFFFAOYSA-N
XLogP1.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 115363183
2-[1-(hydroxymethyl)cyclohexyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 62520018
5-ethyl-2-[1-(hydroxymethyl)cyclopentyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513168
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-[(1-piperidin-1-ylcyclohexyl)methyl]acetamide
CID 4832370
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
2-[1-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)methyl]cyclobutyl]acetic acid
CID 81164875
5-bromo-2-[1-(hydroxymethyl)cyclohexyl]isoindole-1,3-dione
CID 62520368
3-[1-(hydroxymethyl)cyclopropyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552347
(1S,2S,6S,7S)-4-(piperidin-1-ium-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306808

Frequently Asked Questions

What is the IUPAC name of 4-[1-(hydroxymethyl)cyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[1-(hydroxymethyl)cyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 62520549) is 4-[1-(hydroxymethyl)cyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[1-(hydroxymethyl)cyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[1-(hydroxymethyl)cyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1C1(CO)CCCCC1.
What is the InChIKey of 4-[1-(hydroxymethyl)cyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is MMGUICHGSBVMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-9-16(6-2-1-3-7-16)17-14(19)12-10-4-5-11(8-10)13(12)15(17)20/h4-5,10-13,18H,1-3,6-9H2.
What are the key properties of 4-[1-(hydroxymethyl)cyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[1-(hydroxymethyl)cyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 275.35 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(hydroxymethyl)cyclohexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 62520549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).