6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid

C27H30N2O6 — CID 156876585

IUPAC6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid
SMILESCc1cc(C(C)Nc2cc3c(cc2C(=O)O)OCO3)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1
InChIInChI=1S/C27H30N2O6/c1-15-9-17(16(2)28-20-12-23-22(33-14-34-23)11-18(20)26(31)32)25-19(10-15)21(30)13-24(35-25)29-7-5-27(3,4)6-8-29/h9-13,16,28H,5-8,14H2,1-4H3,(H,31,32)
InChIKeyQMZDSVQRDIQEFU-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.33
Rot. Bonds5

About 6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid

6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid (PubChem CID 156876585) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid.

Molecular Properties

Compound Name6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid
PubChem CID156876585
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid
SMILESCc1cc(C(C)Nc2cc3c(cc2C(=O)O)OCO3)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1
InChIInChI=1S/C27H30N2O6/c1-15-9-17(16(2)28-20-12-23-22(33-14-34-23)11-18(20)26(31)32)25-19(10-15)21(30)13-24(35-25)29-7-5-27(3,4)6-8-29/h9-13,16,28H,5-8,14H2,1-4H3,(H,31,32)
InChIKeyQMZDSVQRDIQEFU-UHFFFAOYSA-N
XLogP5.33
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid with MolForge

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Related Compounds

4-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1-methylpyrazole-3-carboxylic acid
CID 156876532
3-[[(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]-5-fluoropyridine-2-carboxylic acid
CID 156876300
3-bromo-6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-2-fluorobenzoic acid
CID 156876455
2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-3-methoxybenzoic acid
CID 156876489
2-[2-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]phenyl]sulfonylacetamide
CID 175416420
2-[[(1R)-1-[2-(4-chloropiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876446
2-[1-[6-methyl-2-(2-oxa-8-azaspiro[4.5]decan-8-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 156876398
2-[1-[6-(cyanomethyl)-2-(4,4-dimethylpiperidin-1-yl)-4-oxochromen-8-yl]ethylamino]benzoic acid
CID 169099494
8-(1-anilinoethyl)-6-methyl-2-piperidin-1-ylchromen-4-one
CID 166778749
2-[[(1R)-1-[2-(6-azaspiro[2.5]octan-6-yl)-6-fluoro-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166035127
methyl 2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromene-8-carboxylate
CID 166035063
2-[[(1R)-1-[2-(3-cyanoazetidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 156876758

Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid?
The IUPAC name of 6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid (CID 156876585) is 6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid.
What is the SMILES notation for 6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid?
The canonical SMILES for 6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid is Cc1cc(C(C)Nc2cc3c(cc2C(=O)O)OCO3)c2oc(N3CCC(C)(C)CC3)cc(=O)c2c1.
What is the InChIKey of 6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid?
The InChIKey is QMZDSVQRDIQEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-15-9-17(16(2)28-20-12-23-22(33-14-34-23)11-18(20)26(31)32)25-19(10-15)21(30)13-24(35-25)29-7-5-27(3,4)6-8-29/h9-13,16,28H,5-8,14H2,1-4H3,(H,31,32).
What are the key properties of 6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid?
6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-(4,4-dimethylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]ethylamino]-1,3-benzodioxole-5-carboxylic acid is sourced from PubChem (CID 156876585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).