2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide

C25H26N2O4 — CID 4870604

IUPAC2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1c(CC(=O)NCc2cccnc2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12
InChIInChI=1S/C25H26N2O4/c1-14-17-9-19-20(25(3,4)5)13-30-22(19)15(2)23(17)31-24(29)18(14)10-21(28)27-12-16-7-6-8-26-11-16/h6-9,11,13H,10,12H2,1-5H3,(H,27,28)
InChIKeyDQPBUKFZVBNRAU-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.71
Rot. Bonds4

About 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide

2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 4870604) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID4870604
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1c(CC(=O)NCc2cccnc2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12
InChIInChI=1S/C25H26N2O4/c1-14-17-9-19-20(25(3,4)5)13-30-22(19)15(2)23(17)31-24(29)18(14)10-21(28)27-12-16-7-6-8-26-11-16/h6-9,11,13H,10,12H2,1-5H3,(H,27,28)
InChIKeyDQPBUKFZVBNRAU-UHFFFAOYSA-N
XLogP4.71
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 4837362
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 6222296
3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 23606111
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 23606134
2-[3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 3762348
2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(pyridin-3-ylmethylcarbamothioyl)acetamide
CID 163360014
4-tert-butyl-N-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]benzamide
CID 27554699
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 23606139
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 90978973
2-[[2-[3-(4-chlorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetyl]amino]-3-phenylpropanoic acid
CID 5157015
2-[3-(4-fluorophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-methoxypropyl)acetamide
CID 4893210
N-[(2-chlorophenyl)methyl]-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 23606095

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 4870604) is 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide is Cc1c(CC(=O)NCc2cccnc2)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12.
What is the InChIKey of 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is DQPBUKFZVBNRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-14-17-9-19-20(25(3,4)5)13-30-22(19)15(2)23(17)31-24(29)18(14)10-21(28)27-12-16-7-6-8-26-11-16/h6-9,11,13H,10,12H2,1-5H3,(H,27,28).
What are the key properties of 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide?
2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 418.49 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 4870604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).