N-pyridin-3-yl-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide

C22H22N2O5 — CID 8016475

IUPACN-pyridin-3-yl-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
SMILESCc1cc(=O)oc2c3c(cc(OCC(=O)Nc4cccnc4)c12)OC(C)(C)CC3
InChIInChI=1S/C22H22N2O5/c1-13-9-19(26)28-21-15-6-7-22(2,3)29-16(15)10-17(20(13)21)27-12-18(25)24-14-5-4-8-23-11-14/h4-5,8-11H,6-7,12H2,1-3H3,(H,24,25)
InChIKeyLVQGEYGJUNSKKW-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.62
Rot. Bonds4

About N-pyridin-3-yl-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide

N-pyridin-3-yl-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide (PubChem CID 8016475) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-pyridin-3-yl-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide.

Molecular Properties

Compound NameN-pyridin-3-yl-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
PubChem CID8016475
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC NameN-pyridin-3-yl-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide
SMILESCc1cc(=O)oc2c3c(cc(OCC(=O)Nc4cccnc4)c12)OC(C)(C)CC3
InChIInChI=1S/C22H22N2O5/c1-13-9-19(26)28-21-15-6-7-22(2,3)29-16(15)10-17(20(13)21)27-12-18(25)24-14-5-4-8-23-11-14/h4-5,8-11H,6-7,12H2,1-3H3,(H,24,25)
InChIKeyLVQGEYGJUNSKKW-UHFFFAOYSA-N
XLogP3.62
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-pyridin-3-yl-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide?
The IUPAC name of N-pyridin-3-yl-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide (CID 8016475) is N-pyridin-3-yl-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide.
What is the SMILES notation for N-pyridin-3-yl-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide?
The canonical SMILES for N-pyridin-3-yl-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide is Cc1cc(=O)oc2c3c(cc(OCC(=O)Nc4cccnc4)c12)OC(C)(C)CC3.
What is the InChIKey of N-pyridin-3-yl-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide?
The InChIKey is LVQGEYGJUNSKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-13-9-19(26)28-21-15-6-7-22(2,3)29-16(15)10-17(20(13)21)27-12-18(25)24-14-5-4-8-23-11-14/h4-5,8-11H,6-7,12H2,1-3H3,(H,24,25).
What are the key properties of N-pyridin-3-yl-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide?
N-pyridin-3-yl-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide has a molecular weight of 394.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-3-yl-2-[(4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-5-yl)oxy]acetamide is sourced from PubChem (CID 8016475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).