3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one

C23H31NO4 — CID 149404995

IUPAC3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
SMILESCc1c(OC2CCN(C)CC2)ccc2cc(CC(=O)CC(C)(C)C)c(=O)oc12
InChIInChI=1S/C23H31NO4/c1-15-20(27-19-8-10-24(5)11-9-19)7-6-16-12-17(22(26)28-21(15)16)13-18(25)14-23(2,3)4/h6-7,12,19H,8-11,13-14H2,1-5H3
InChIKeyYQCQSQGWHMYZPN-UHFFFAOYSA-N
MW385.50 g/mol
LogP4.12
Rot. Bonds5

About 3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one

3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one (PubChem CID 149404995) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one.

Molecular Properties

Compound Name3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
PubChem CID149404995
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
SMILESCc1c(OC2CCN(C)CC2)ccc2cc(CC(=O)CC(C)(C)C)c(=O)oc12
InChIInChI=1S/C23H31NO4/c1-15-20(27-19-8-10-24(5)11-9-19)7-6-16-12-17(22(26)28-21(15)16)13-18(25)14-23(2,3)4/h6-7,12,19H,8-11,13-14H2,1-5H3
InChIKeyYQCQSQGWHMYZPN-UHFFFAOYSA-N
XLogP4.12
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-phenacylchromen-2-one
CID 122597655
3-[4-(4-chlorophenyl)-2-oxobutyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
CID 146880498
8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-oxo-4-[4-(trifluoromethoxy)phenyl]butyl]chromen-2-one
CID 160742843
3-[3-[4-methoxy-3-(3-methylphenyl)phenyl]-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
CID 159298762
4-methyl-N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]piperazine-1-carboxamide
CID 118063803
3-[2-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
CID 159020715
benzyl N-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]carbamate
CID 53260576
3-[2-[1-(4-chlorophenyl)triazol-4-yl]-2-oxoethyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one
CID 158323108
8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-[2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-2-oxoethyl]chromen-2-one
CID 158644163
3-[3-(2-adamantyl)-2-oxopropyl]-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one;N-benzyl-N-methyl-2-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]acetamide;3-(3-cyclohexyl-2-oxopropyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one;3-(3-cyclopentyl-2-oxopropyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one;N,N-dibenzyl-2-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]acetamide;3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one;8-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-(1-methylpiperidin-4-yl)oxychromen-2-one;8-methyl-7-(1-methylpiperidin-4-yl)oxy-3-(2-oxo-4-phenylbutyl)chromen-2-one
CID 157169106
1,1-dibenzyl-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea;molecular hydrogen
CID 144843329
1-(4-chloro-3-methylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea
CID 118064211

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
The IUPAC name of 3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one (CID 149404995) is 3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one.
What is the SMILES notation for 3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
The canonical SMILES for 3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one is Cc1c(OC2CCN(C)CC2)ccc2cc(CC(=O)CC(C)(C)C)c(=O)oc12.
What is the InChIKey of 3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
The InChIKey is YQCQSQGWHMYZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c1-15-20(27-19-8-10-24(5)11-9-19)7-6-16-12-17(22(26)28-21(15)16)13-18(25)14-23(2,3)4/h6-7,12,19H,8-11,13-14H2,1-5H3.
What are the key properties of 3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one?
3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one has a molecular weight of 385.50 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-2-oxopentyl)-8-methyl-7-(1-methylpiperidin-4-yl)oxychromen-2-one is sourced from PubChem (CID 149404995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).