4-[(3-hydroxycyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H21NO3 — CID 106131696

IUPAC4-[(3-hydroxycyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CC1CCCC(O)C1
InChIInChI=1S/C16H21NO3/c18-12-3-1-2-9(6-12)8-17-15(19)13-10-4-5-11(7-10)14(13)16(17)20/h4-5,9-14,18H,1-3,6-8H2
InChIKeyTYSODQDCTHTMTM-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.34
Rot. Bonds2

About 4-[(3-hydroxycyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[(3-hydroxycyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 106131696) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-[(3-hydroxycyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(3-hydroxycyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID106131696
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-[(3-hydroxycyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1CC1CCCC(O)C1
InChIInChI=1S/C16H21NO3/c18-12-3-1-2-9(6-12)8-17-15(19)13-10-4-5-11(7-10)14(13)16(17)20/h4-5,9-14,18H,1-3,6-8H2
InChIKeyTYSODQDCTHTMTM-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
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

1-[(3-hydroxycyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione
CID 106131586
(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
1-[(3-hydroxycyclohexyl)methyl]-4,4-dimethylpiperidine-2,6-dione
CID 114147569
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200
N-(cyclooctylmethyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98284387
(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
(1S,2R,6S,7R)-4-[[4-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722034
3-(2,5-dihydropyrrol-1-ylmethyl)cyclohexan-1-ol
CID 106131669
(1R,2R,6S,7R)-4-[[4-[[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98096748
(1R,2S,6R,7R)-4-(azepan-1-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309915
(1S,2R,6S,7R)-4-(2-pyrrolidin-1-ylethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7279451

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxycyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(3-hydroxycyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 106131696) is 4-[(3-hydroxycyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(3-hydroxycyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(3-hydroxycyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1CC1CCCC(O)C1.
What is the InChIKey of 4-[(3-hydroxycyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is TYSODQDCTHTMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c18-12-3-1-2-9(6-12)8-17-15(19)13-10-4-5-11(7-10)14(13)16(17)20/h4-5,9-14,18H,1-3,6-8H2.
What are the key properties of 4-[(3-hydroxycyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(3-hydroxycyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 275.35 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxycyclohexyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 106131696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).