5-hydroxy-2,2-dimethyl-10-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-6-propanoylpyrano[2,3-f]chromen-8-one

C30H33N3O6 — CID 42602893

IUPAC5-hydroxy-2,2-dimethyl-10-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-6-propanoylpyrano[2,3-f]chromen-8-one
SMILESCCC(=O)c1c(O)c2c(c3c(CCCC(=O)N4CCN(c5ccccn5)CC4)cc(=O)oc13)OC(C)(C)C=C2
InChIInChI=1S/C30H33N3O6/c1-4-21(34)26-27(37)20-11-12-30(2,3)39-28(20)25-19(18-24(36)38-29(25)26)8-7-10-23(35)33-16-14-32(15-17-33)22-9-5-6-13-31-22/h5-6,9,11-13,18,37H,4,7-8,10,14-17H2,1-3H3
InChIKeyQRWSWGSHMOFYPF-UHFFFAOYSA-N
MW531.61 g/mol
LogP4.34
Rot. Bonds7

About 5-hydroxy-2,2-dimethyl-10-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-6-propanoylpyrano[2,3-f]chromen-8-one

5-hydroxy-2,2-dimethyl-10-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-6-propanoylpyrano[2,3-f]chromen-8-one (PubChem CID 42602893) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is 5-hydroxy-2,2-dimethyl-10-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-6-propanoylpyrano[2,3-f]chromen-8-one.

Molecular Properties

Compound Name5-hydroxy-2,2-dimethyl-10-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-6-propanoylpyrano[2,3-f]chromen-8-one
PubChem CID42602893
Molecular FormulaC30H33N3O6
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Name5-hydroxy-2,2-dimethyl-10-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-6-propanoylpyrano[2,3-f]chromen-8-one
SMILESCCC(=O)c1c(O)c2c(c3c(CCCC(=O)N4CCN(c5ccccn5)CC4)cc(=O)oc13)OC(C)(C)C=C2
InChIInChI=1S/C30H33N3O6/c1-4-21(34)26-27(37)20-11-12-30(2,3)39-28(20)25-19(18-24(36)38-29(25)26)8-7-10-23(35)33-16-14-32(15-17-33)22-9-5-6-13-31-22/h5-6,9,11-13,18,37H,4,7-8,10,14-17H2,1-3H3
InChIKeyQRWSWGSHMOFYPF-UHFFFAOYSA-N
XLogP4.34
TPSA113.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-((5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy)-N-(4-methylpyridin-2-yl)acetamide
CID 16416416
7-(3-(4-(2-Pyridinyl)-1-piperazinyl)propoxy)-4H-1-benzopyran-4-one
CID 147080
5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]chromen-4-one
CID 164613047
5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-3-carbonyl)piperazin-1-yl]methyl]chromen-4-one
CID 164618315
5,7-Dihydroxy-2-(4-hydroxyphenyl)-8-[[4-(pyridine-4-carbonyl)piperazin-1-yl]methyl]chromen-4-one
CID 164622791
1-(2,6-Dimethoxybenzoyl)-4-(2-pyridinyl)piperazine
CID 973595
2-(3-Hydroxy-6-oxoxanthen-9-yl)-5-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]butylcarbamoyl]benzoic acid
CID 44274569
2-(3-Hydroxy-6-oxoxanthen-9-yl)-4-[8-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]octylcarbamoyl]benzoic acid
CID 44274583
2-(3-Hydroxy-6-oxoxanthen-9-yl)-4-[4-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]butylcarbamoyl]benzoic acid
CID 44274584
2-(3-Hydroxy-6-oxoxanthen-9-yl)-5-[8-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]octylcarbamoyl]benzoic acid
CID 44274585
2-(3-Hydroxy-6-oxoxanthen-9-yl)-5-[2-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]ethylcarbamoyl]benzoic acid
CID 44457674
2-(3-Hydroxy-6-oxoxanthen-9-yl)-4-[6-[2-[(4-methoxyphenyl)methyl-pyridin-2-ylamino]ethyl-methylamino]hexylcarbamoyl]benzoic acid
CID 44457689

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2-dimethyl-10-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-6-propanoylpyrano[2,3-f]chromen-8-one?
The IUPAC name of 5-hydroxy-2,2-dimethyl-10-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-6-propanoylpyrano[2,3-f]chromen-8-one (CID 42602893) is 5-hydroxy-2,2-dimethyl-10-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-6-propanoylpyrano[2,3-f]chromen-8-one.
What is the SMILES notation for 5-hydroxy-2,2-dimethyl-10-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-6-propanoylpyrano[2,3-f]chromen-8-one?
The canonical SMILES for 5-hydroxy-2,2-dimethyl-10-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-6-propanoylpyrano[2,3-f]chromen-8-one is CCC(=O)c1c(O)c2c(c3c(CCCC(=O)N4CCN(c5ccccn5)CC4)cc(=O)oc13)OC(C)(C)C=C2.
What is the InChIKey of 5-hydroxy-2,2-dimethyl-10-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-6-propanoylpyrano[2,3-f]chromen-8-one?
The InChIKey is QRWSWGSHMOFYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O6/c1-4-21(34)26-27(37)20-11-12-30(2,3)39-28(20)25-19(18-24(36)38-29(25)26)8-7-10-23(35)33-16-14-32(15-17-33)22-9-5-6-13-31-22/h5-6,9,11-13,18,37H,4,7-8,10,14-17H2,1-3H3.
What are the key properties of 5-hydroxy-2,2-dimethyl-10-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-6-propanoylpyrano[2,3-f]chromen-8-one?
5-hydroxy-2,2-dimethyl-10-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-6-propanoylpyrano[2,3-f]chromen-8-one has a molecular weight of 531.61 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,2-dimethyl-10-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-6-propanoylpyrano[2,3-f]chromen-8-one is sourced from PubChem (CID 42602893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).