N-[3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-2-morpholin-4-ylacetamide

C27H25N3O7 — CID 132576266

IUPACN-[3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-2-morpholin-4-ylacetamide
SMILESCOc1ccc(C2C(C#N)=C(NC(=O)CN3CCOCC3)Oc3c2c(=O)oc2ccccc32)cc1OC
InChIInChI=1S/C27H25N3O7/c1-33-20-8-7-16(13-21(20)34-2)23-18(14-28)26(29-22(31)15-30-9-11-35-12-10-30)37-25-17-5-3-4-6-19(17)36-27(32)24(23)25/h3-8,13,23H,9-12,15H2,1-2H3,(H,29,31)
InChIKeyMINUFWNLVILRDS-UHFFFAOYSA-N
MW503.51 g/mol
LogP2.52
Rot. Bonds6

About N-[3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-2-morpholin-4-ylacetamide

N-[3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-2-morpholin-4-ylacetamide (PubChem CID 132576266) has the molecular formula C27H25N3O7 and a molecular weight of 503.51 g/mol. Its IUPAC name is N-[3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-2-morpholin-4-ylacetamide
PubChem CID132576266
Molecular FormulaC27H25N3O7
Molecular Weight503.51 g/mol
Exact Mass503.17
IUPAC NameN-[3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-2-morpholin-4-ylacetamide
SMILESCOc1ccc(C2C(C#N)=C(NC(=O)CN3CCOCC3)Oc3c2c(=O)oc2ccccc32)cc1OC
InChIInChI=1S/C27H25N3O7/c1-33-20-8-7-16(13-21(20)34-2)23-18(14-28)26(29-22(31)15-30-9-11-35-12-10-30)37-25-17-5-3-4-6-19(17)36-27(32)24(23)25/h3-8,13,23H,9-12,15H2,1-2H3,(H,29,31)
InChIKeyMINUFWNLVILRDS-UHFFFAOYSA-N
XLogP2.52
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-2-morpholin-4-ylacetamide (CID 132576266) is N-[3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-2-morpholin-4-ylacetamide is COc1ccc(C2C(C#N)=C(NC(=O)CN3CCOCC3)Oc3c2c(=O)oc2ccccc32)cc1OC.
What is the InChIKey of N-[3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-2-morpholin-4-ylacetamide?
The InChIKey is MINUFWNLVILRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O7/c1-33-20-8-7-16(13-21(20)34-2)23-18(14-28)26(29-22(31)15-30-9-11-35-12-10-30)37-25-17-5-3-4-6-19(17)36-27(32)24(23)25/h3-8,13,23H,9-12,15H2,1-2H3,(H,29,31).
What are the key properties of N-[3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-2-morpholin-4-ylacetamide?
N-[3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-2-morpholin-4-ylacetamide has a molecular weight of 503.51 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromen-2-yl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 132576266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).