[5-[6-(2-hydroxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid

C21H25N3O5 — CID 90035067

IUPAC[5-[6-(2-hydroxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid
SMILESCC(COc1ccc2c3ccncc3c(=O)n(CCO)c2c1)CC(C)NC(=O)O
InChIInChI=1S/C21H25N3O5/c1-13(9-14(2)23-21(27)28)12-29-15-3-4-17-16-5-6-22-11-18(16)20(26)24(7-8-25)19(17)10-15/h3-6,10-11,13-14,23,25H,7-9,12H2,1-2H3,(H,27,28)
InChIKeyJBEZMHAIJBOOIG-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.60
Rot. Bonds8

About [5-[6-(2-hydroxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid

[5-[6-(2-hydroxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid (PubChem CID 90035067) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [5-[6-(2-hydroxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-[6-(2-hydroxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid
PubChem CID90035067
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[5-[6-(2-hydroxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid
SMILESCC(COc1ccc2c3ccncc3c(=O)n(CCO)c2c1)CC(C)NC(=O)O
InChIInChI=1S/C21H25N3O5/c1-13(9-14(2)23-21(27)28)12-29-15-3-4-17-16-5-6-22-11-18(16)20(26)24(7-8-25)19(17)10-15/h3-6,10-11,13-14,23,25H,7-9,12H2,1-2H3,(H,27,28)
InChIKeyJBEZMHAIJBOOIG-UHFFFAOYSA-N
XLogP2.60
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[6-(2-hydroxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid?
The IUPAC name of [5-[6-(2-hydroxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid (CID 90035067) is [5-[6-(2-hydroxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid.
What is the SMILES notation for [5-[6-(2-hydroxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid?
The canonical SMILES for [5-[6-(2-hydroxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid is CC(COc1ccc2c3ccncc3c(=O)n(CCO)c2c1)CC(C)NC(=O)O.
What is the InChIKey of [5-[6-(2-hydroxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid?
The InChIKey is JBEZMHAIJBOOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-13(9-14(2)23-21(27)28)12-29-15-3-4-17-16-5-6-22-11-18(16)20(26)24(7-8-25)19(17)10-15/h3-6,10-11,13-14,23,25H,7-9,12H2,1-2H3,(H,27,28).
What are the key properties of [5-[6-(2-hydroxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid?
[5-[6-(2-hydroxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid has a molecular weight of 399.45 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-(2-hydroxyethyl)-5-oxobenzo[c][2,7]naphthyridin-8-yl]oxy-4-methylpentan-2-yl]carbamic acid is sourced from PubChem (CID 90035067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).