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

C21H29NO3 — CID 87022018

IUPAC6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCC(OCC(C)C)CC3)c2cc1C
InChIInChI=1S/C21H29NO3/c1-14(2)13-24-18-5-7-22(8-6-18)12-17-11-21(23)25-20-10-16(4)15(3)9-19(17)20/h9-11,14,18H,5-8,12-13H2,1-4H3
InChIKeyVZIMZZUKCRGSDD-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.05
Rot. Bonds5

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

6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one (PubChem CID 87022018) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one
PubChem CID87022018
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCC(OCC(C)C)CC3)c2cc1C
InChIInChI=1S/C21H29NO3/c1-14(2)13-24-18-5-7-22(8-6-18)12-17-11-21(23)25-20-10-16(4)15(3)9-19(17)20/h9-11,14,18H,5-8,12-13H2,1-4H3
InChIKeyVZIMZZUKCRGSDD-UHFFFAOYSA-N
XLogP4.05
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71881985
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2486944
4-[[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 31136077
6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 50983259
4-[[3-(hydroxymethyl)piperidin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 78721457
6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one
CID 55470792
6,7-dimethyl-4-[[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]methyl]chromen-2-one
CID 35209077
ethyl 1-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]piperidine-3-carboxylate
CID 4261789
4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2653842
6,7-dimethyl-4-[[4-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]methyl]chromen-2-one
CID 36900963
2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 86913191

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one (CID 87022018) is 6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one is Cc1cc2oc(=O)cc(CN3CCC(OCC(C)C)CC3)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one?
The InChIKey is VZIMZZUKCRGSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-14(2)13-24-18-5-7-22(8-6-18)12-17-11-21(23)25-20-10-16(4)15(3)9-19(17)20/h9-11,14,18H,5-8,12-13H2,1-4H3.
What are the key properties of 6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one?
6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one has a molecular weight of 343.47 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 87022018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).