2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide

C18H16N2O5 — CID 6222296

IUPAC2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1c(CC(=O)NCc2cccnc2)c(=O)oc2c(O)c(O)ccc12
InChIInChI=1S/C18H16N2O5/c1-10-12-4-5-14(21)16(23)17(12)25-18(24)13(10)7-15(22)20-9-11-3-2-6-19-8-11/h2-6,8,21,23H,7,9H2,1H3,(H,20,22)
InChIKeyXFGXSDKDCOORAN-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.77
Rot. Bonds4

About 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide

2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 6222296) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide
PubChem CID6222296
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide
SMILESCc1c(CC(=O)NCc2cccnc2)c(=O)oc2c(O)c(O)ccc12
InChIInChI=1S/C18H16N2O5/c1-10-12-4-5-14(21)16(23)17(12)25-18(24)13(10)7-15(22)20-9-11-3-2-6-19-8-11/h2-6,8,21,23H,7,9H2,1H3,(H,20,22)
InChIKeyXFGXSDKDCOORAN-UHFFFAOYSA-N
XLogP1.77
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 4870604
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)acetic acid
CID 5498524
3-benzyl-7,8-dihydroxy-4-methylchromen-2-one
CID 5428528
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 6237197
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40816265
2-(1,2-benzoxazol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 46612175
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 90978973
N-[(4-chlorophenyl)methyl]-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide
CID 4913962
2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(pyridin-3-ylmethylcarbamothioyl)acetamide
CID 163360014
3-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-7,8-dihydroxy-4-methylchromen-2-one
CID 57388516
2-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 801778

Frequently Asked Questions

What is the IUPAC name of 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 6222296) is 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide is Cc1c(CC(=O)NCc2cccnc2)c(=O)oc2c(O)c(O)ccc12.
What is the InChIKey of 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is XFGXSDKDCOORAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-10-12-4-5-14(21)16(23)17(12)25-18(24)13(10)7-15(22)20-9-11-3-2-6-19-8-11/h2-6,8,21,23H,7,9H2,1H3,(H,20,22).
What are the key properties of 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide?
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 340.34 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 6222296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).