3-acetyl-4-methoxy-1H-pyridin-2-one;3-[(3-acetyl-4-methoxy-2-pyridinyl)oxy]propylcarbamic acid

C20H25N3O8 — CID 170343076

IUPAC3-acetyl-4-methoxy-1H-pyridin-2-one;3-[(3-acetyl-4-methoxy-2-pyridinyl)oxy]propylcarbamic acid
SMILESCOc1cc[nH]c(=O)c1C(C)=O.COc1ccnc(OCCCNC(=O)O)c1C(C)=O
InChIInChI=1S/C12H16N2O5.C8H9NO3/c1-8(15)10-9(18-2)4-6-13-11(10)19-7-3-5-14-12(16)17;1-5(10)7-6(12-2)3-4-9-8(7)11/h4,6,14H,3,5,7H2,1-2H3,(H,16,17);3-4H,1-2H3,(H,9,11)
InChIKeyBDNWTUCLLOZSII-UHFFFAOYSA-N
MW435.43 g/mol
LogP1.92
Rot. Bonds9

About 3-acetyl-4-methoxy-1H-pyridin-2-one;3-[(3-acetyl-4-methoxy-2-pyridinyl)oxy]propylcarbamic acid

3-acetyl-4-methoxy-1H-pyridin-2-one;3-[(3-acetyl-4-methoxy-2-pyridinyl)oxy]propylcarbamic acid (PubChem CID 170343076) has the molecular formula C20H25N3O8 and a molecular weight of 435.43 g/mol. Its IUPAC name is 3-acetyl-4-methoxy-1H-pyridin-2-one;3-[(3-acetyl-4-methoxy-2-pyridinyl)oxy]propylcarbamic acid.

Molecular Properties

Compound Name3-acetyl-4-methoxy-1H-pyridin-2-one;3-[(3-acetyl-4-methoxy-2-pyridinyl)oxy]propylcarbamic acid
PubChem CID170343076
Molecular FormulaC20H25N3O8
Molecular Weight435.43 g/mol
Exact Mass435.16
IUPAC Name3-acetyl-4-methoxy-1H-pyridin-2-one;3-[(3-acetyl-4-methoxy-2-pyridinyl)oxy]propylcarbamic acid
SMILESCOc1cc[nH]c(=O)c1C(C)=O.COc1ccnc(OCCCNC(=O)O)c1C(C)=O
InChIInChI=1S/C12H16N2O5.C8H9NO3/c1-8(15)10-9(18-2)4-6-13-11(10)19-7-3-5-14-12(16)17;1-5(10)7-6(12-2)3-4-9-8(7)11/h4,6,14H,3,5,7H2,1-2H3,(H,16,17);3-4H,1-2H3,(H,9,11)
InChIKeyBDNWTUCLLOZSII-UHFFFAOYSA-N
XLogP1.92
TPSA156.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-methoxy-1H-pyridin-2-one;3-[(3-acetyl-4-methoxy-2-pyridinyl)oxy]propylcarbamic acid?
The IUPAC name of 3-acetyl-4-methoxy-1H-pyridin-2-one;3-[(3-acetyl-4-methoxy-2-pyridinyl)oxy]propylcarbamic acid (CID 170343076) is 3-acetyl-4-methoxy-1H-pyridin-2-one;3-[(3-acetyl-4-methoxy-2-pyridinyl)oxy]propylcarbamic acid.
What is the SMILES notation for 3-acetyl-4-methoxy-1H-pyridin-2-one;3-[(3-acetyl-4-methoxy-2-pyridinyl)oxy]propylcarbamic acid?
The canonical SMILES for 3-acetyl-4-methoxy-1H-pyridin-2-one;3-[(3-acetyl-4-methoxy-2-pyridinyl)oxy]propylcarbamic acid is COc1cc[nH]c(=O)c1C(C)=O.COc1ccnc(OCCCNC(=O)O)c1C(C)=O.
What is the InChIKey of 3-acetyl-4-methoxy-1H-pyridin-2-one;3-[(3-acetyl-4-methoxy-2-pyridinyl)oxy]propylcarbamic acid?
The InChIKey is BDNWTUCLLOZSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5.C8H9NO3/c1-8(15)10-9(18-2)4-6-13-11(10)19-7-3-5-14-12(16)17;1-5(10)7-6(12-2)3-4-9-8(7)11/h4,6,14H,3,5,7H2,1-2H3,(H,16,17);3-4H,1-2H3,(H,9,11).
What are the key properties of 3-acetyl-4-methoxy-1H-pyridin-2-one;3-[(3-acetyl-4-methoxy-2-pyridinyl)oxy]propylcarbamic acid?
3-acetyl-4-methoxy-1H-pyridin-2-one;3-[(3-acetyl-4-methoxy-2-pyridinyl)oxy]propylcarbamic acid has a molecular weight of 435.43 g/mol, XLogP of 1.92, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-methoxy-1H-pyridin-2-one;3-[(3-acetyl-4-methoxy-2-pyridinyl)oxy]propylcarbamic acid is sourced from PubChem (CID 170343076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).