[5-(9-bromo-2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid

C21H24BrN3O4 — CID 90035070

IUPAC[5-(9-bromo-2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid
SMILESCc1cc2c(cn1)c(=O)n(C)c1cc(OCC(C)CC(C)NC(=O)O)c(Br)cc21
InChIInChI=1S/C21H24BrN3O4/c1-11(5-13(3)24-21(27)28)10-29-19-8-18-15(7-17(19)22)14-6-12(2)23-9-16(14)20(26)25(18)4/h6-9,11,13,24H,5,10H2,1-4H3,(H,27,28)
InChIKeyADNLSMWXQBMIDS-UHFFFAOYSA-N
MW462.34 g/mol
LogP4.22
Rot. Bonds6

About [5-(9-bromo-2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid

[5-(9-bromo-2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid (PubChem CID 90035070) has the molecular formula C21H24BrN3O4 and a molecular weight of 462.34 g/mol. Its IUPAC name is [5-(9-bromo-2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-(9-bromo-2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid
PubChem CID90035070
Molecular FormulaC21H24BrN3O4
Molecular Weight462.34 g/mol
Exact Mass461.10
IUPAC Name[5-(9-bromo-2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid
SMILESCc1cc2c(cn1)c(=O)n(C)c1cc(OCC(C)CC(C)NC(=O)O)c(Br)cc21
InChIInChI=1S/C21H24BrN3O4/c1-11(5-13(3)24-21(27)28)10-29-19-8-18-15(7-17(19)22)14-6-12(2)23-9-16(14)20(26)25(18)4/h6-9,11,13,24H,5,10H2,1-4H3,(H,27,28)
InChIKeyADNLSMWXQBMIDS-UHFFFAOYSA-N
XLogP4.22
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(9-bromo-2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid?
The IUPAC name of [5-(9-bromo-2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid (CID 90035070) is [5-(9-bromo-2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid.
What is the SMILES notation for [5-(9-bromo-2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid?
The canonical SMILES for [5-(9-bromo-2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid is Cc1cc2c(cn1)c(=O)n(C)c1cc(OCC(C)CC(C)NC(=O)O)c(Br)cc21.
What is the InChIKey of [5-(9-bromo-2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid?
The InChIKey is ADNLSMWXQBMIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O4/c1-11(5-13(3)24-21(27)28)10-29-19-8-18-15(7-17(19)22)14-6-12(2)23-9-16(14)20(26)25(18)4/h6-9,11,13,24H,5,10H2,1-4H3,(H,27,28).
What are the key properties of [5-(9-bromo-2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid?
[5-(9-bromo-2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid has a molecular weight of 462.34 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(9-bromo-2,6-dimethyl-5-oxobenzo[c][2,7]naphthyridin-8-yl)oxy-4-methylpentan-2-yl]carbamic acid is sourced from PubChem (CID 90035070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).