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

C20H25NO2 — CID 3700815

IUPAC4-[(3,5-dimethylpiperidin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCC1CC(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
InChIKeyKXPRFOGIFRLJDK-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.76
Rot. Bonds2

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

4-[(3,5-dimethylpiperidin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (PubChem CID 3700815) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-[(3,5-dimethylpiperidin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.

Molecular Properties

Compound Name4-[(3,5-dimethylpiperidin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
PubChem CID3700815
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Name4-[(3,5-dimethylpiperidin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
SMILESCC1CC(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
InChIKeyKXPRFOGIFRLJDK-UHFFFAOYSA-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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Related Compounds

4-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 942179
4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111543735
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111114080
methyl 1-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]piperidine-4-carboxylate
CID 2540473
(1S,9R)-11-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 30850429
4-[[4-(adamantane-1-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 55477960
2-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]isoindole-1,3-dione
CID 4825946
5,5-dimethyl-3-[(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl]imidazolidine-2,4-dione
CID 7266374
4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 55498959
4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2461285
4-[[4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 18191731
4-[[2-hydroxyethyl(methyl)amino]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 7205086

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylpiperidin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The IUPAC name of 4-[(3,5-dimethylpiperidin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one (CID 3700815) is 4-[(3,5-dimethylpiperidin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one.
What is the SMILES notation for 4-[(3,5-dimethylpiperidin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The canonical SMILES for 4-[(3,5-dimethylpiperidin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is CC1CC(C)CN(Cc2cc(=O)oc3cc4c(cc23)CCC4)C1.
What is the InChIKey of 4-[(3,5-dimethylpiperidin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
The InChIKey is KXPRFOGIFRLJDK-UHFFFAOYSA-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.
What are the key properties of 4-[(3,5-dimethylpiperidin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one?
4-[(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-[(3,5-dimethylpiperidin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one is sourced from PubChem (CID 3700815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).