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

C25H26N2O4 — CID 4898417

IUPAC3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide
SMILESCc1c(CCC(=O)NCc2ccccn2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
InChIInChI=1S/C25H26N2O4/c1-15-17(8-9-23(28)27-13-16-7-5-6-10-26-16)24(29)31-22-12-21-19(11-18(15)22)20(14-30-21)25(2,3)4/h5-7,10-12,14H,8-9,13H2,1-4H3,(H,27,28)
InChIKeyGADGSZIJRVDKDB-UHFFFAOYSA-N
MW418.49 g/mol
LogP4.79
Rot. Bonds5

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

3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 4898417) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide
PubChem CID4898417
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide
SMILESCc1c(CCC(=O)NCc2ccccn2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
InChIInChI=1S/C25H26N2O4/c1-15-17(8-9-23(28)27-13-16-7-5-6-10-26-16)24(29)31-22-12-21-19(11-18(15)22)20(14-30-21)25(2,3)4/h5-7,10-12,14H,8-9,13H2,1-4H3,(H,27,28)
InChIKeyGADGSZIJRVDKDB-UHFFFAOYSA-N
XLogP4.79
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.79
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

3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-chlorophenyl)methyl]propanamide
CID 23606120
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide
CID 23606121
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(3-hydroxypropyl)propanamide
CID 4973345
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide
CID 4871010
2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3753115
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 23606134
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 23606139
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4837736
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 4974861
3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-N-(pyridin-2-ylmethyl)benzamide
CID 55783619
3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 23606111
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 3848129

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide (CID 4898417) is 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide is Cc1c(CCC(=O)NCc2ccccn2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12.
What is the InChIKey of 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is GADGSZIJRVDKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-15-17(8-9-23(28)27-13-16-7-5-6-10-26-16)24(29)31-22-12-21-19(11-18(15)22)20(14-30-21)25(2,3)4/h5-7,10-12,14H,8-9,13H2,1-4H3,(H,27,28).
What are the key properties of 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide?
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide has a molecular weight of 418.49 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 4898417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).