4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

C20H25NO2 — CID 942179

IUPAC4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESC[C@@H]1C[C@@H](C)CN(Cc2cc(=O)oc3cc4c(cc23)CCC4)C1
InChIInChI=1S/C20H25NO2/c1-13-6-14(2)11-21(10-13)12-17-9-20(22)23-19-8-16-5-3-4-15(16)7-18(17)19/h7-9,13-14H,3-6,10-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyKXPRFOGIFRLJDK-ZIAGYGMSSA-N
MW311.43 g/mol
LogP3.76
Rot. Bonds2

About 4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one

4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 942179) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID942179
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESC[C@@H]1C[C@@H](C)CN(Cc2cc(=O)oc3cc4c(cc23)CCC4)C1
InChIInChI=1S/C20H25NO2/c1-13-6-14(2)11-21(10-13)12-17-9-20(22)23-19-8-16-5-3-4-15(16)7-18(17)19/h7-9,13-14H,3-6,10-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyKXPRFOGIFRLJDK-ZIAGYGMSSA-N
XLogP3.76
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 942179) is 4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is C[C@@H]1C[C@@H](C)CN(Cc2cc(=O)oc3cc4c(cc23)CCC4)C1.
What is the InChIKey of 4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is KXPRFOGIFRLJDK-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H25NO2/c1-13-6-14(2)11-21(10-13)12-17-9-20(22)23-19-8-16-5-3-4-15(16)7-18(17)19/h7-9,13-14H,3-6,10-12H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one has a molecular weight of 311.43 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 942179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).