6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one

C22H23NO2 — CID 71881985

IUPAC6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCC(c4ccccc4)C3)c2cc1C
InChIInChI=1S/C22H23NO2/c1-15-10-20-19(12-22(24)25-21(20)11-16(15)2)14-23-9-8-18(13-23)17-6-4-3-5-7-17/h3-7,10-12,18H,8-9,13-14H2,1-2H3
InChIKeyAQZOIWPKADJPLD-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.40
Rot. Bonds3

About 6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one

6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one (PubChem CID 71881985) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
PubChem CID71881985
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCC(c4ccccc4)C3)c2cc1C
InChIInChI=1S/C22H23NO2/c1-15-10-20-19(12-22(24)25-21(20)11-16(15)2)14-23-9-8-18(13-23)17-6-4-3-5-7-17/h3-7,10-12,18H,8-9,13-14H2,1-2H3
InChIKeyAQZOIWPKADJPLD-UHFFFAOYSA-N
XLogP4.40
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.40
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-[(4-benzoylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 9223197
6,7-dimethyl-4-[[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one
CID 50969547
6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one
CID 87022018
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
7-hydroxy-4-methyl-8-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71754577
4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 27184655
4-[[(1-benzylpiperidin-4-yl)amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 9256328
2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 86913191
4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 31136077
6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
CID 55520069
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 50983259

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one (CID 71881985) is 6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one is Cc1cc2oc(=O)cc(CN3CCC(c4ccccc4)C3)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one?
The InChIKey is AQZOIWPKADJPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-15-10-20-19(12-22(24)25-21(20)11-16(15)2)14-23-9-8-18(13-23)17-6-4-3-5-7-17/h3-7,10-12,18H,8-9,13-14H2,1-2H3.
What are the key properties of 6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one?
6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one has a molecular weight of 333.43 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 71881985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).