2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-ylamino]ethanesulfonic acid

C25H29N5O6S — CID 177022255

IUPAC2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-ylamino]ethanesulfonic acid
SMILESCCC(COc1cncc(-c2cc3c(cnc4cc(OC)c(OC)cc43)c(N)n2)c1)NCCS(=O)(=O)O
InChIInChI=1S/C25H29N5O6S/c1-4-16(28-5-6-37(31,32)33)14-36-17-7-15(11-27-12-17)21-8-18-19-9-23(34-2)24(35-3)10-22(19)29-13-20(18)25(26)30-21/h7-13,16,28H,4-6,14H2,1-3H3,(H2,26,30)(H,31,32,33)
InChIKeyQSCSHOXXYZLGPS-UHFFFAOYSA-N
MW527.60 g/mol
LogP3.08
Rot. Bonds11

About 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-ylamino]ethanesulfonic acid

2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-ylamino]ethanesulfonic acid (PubChem CID 177022255) has the molecular formula C25H29N5O6S and a molecular weight of 527.60 g/mol. Its IUPAC name is 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-ylamino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-ylamino]ethanesulfonic acid
PubChem CID177022255
Molecular FormulaC25H29N5O6S
Molecular Weight527.60 g/mol
Exact Mass527.18
IUPAC Name2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-ylamino]ethanesulfonic acid
SMILESCCC(COc1cncc(-c2cc3c(cnc4cc(OC)c(OC)cc43)c(N)n2)c1)NCCS(=O)(=O)O
InChIInChI=1S/C25H29N5O6S/c1-4-16(28-5-6-37(31,32)33)14-36-17-7-15(11-27-12-17)21-8-18-19-9-23(34-2)24(35-3)10-22(19)29-13-20(18)25(26)30-21/h7-13,16,28H,4-6,14H2,1-3H3,(H2,26,30)(H,31,32,33)
InChIKeyQSCSHOXXYZLGPS-UHFFFAOYSA-N
XLogP3.08
TPSA158.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-ylamino]ethanesulfonic acid?
The IUPAC name of 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-ylamino]ethanesulfonic acid (CID 177022255) is 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-ylamino]ethanesulfonic acid.
What is the SMILES notation for 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-ylamino]ethanesulfonic acid?
The canonical SMILES for 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-ylamino]ethanesulfonic acid is CCC(COc1cncc(-c2cc3c(cnc4cc(OC)c(OC)cc43)c(N)n2)c1)NCCS(=O)(=O)O.
What is the InChIKey of 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-ylamino]ethanesulfonic acid?
The InChIKey is QSCSHOXXYZLGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6S/c1-4-16(28-5-6-37(31,32)33)14-36-17-7-15(11-27-12-17)21-8-18-19-9-23(34-2)24(35-3)10-22(19)29-13-20(18)25(26)30-21/h7-13,16,28H,4-6,14H2,1-3H3,(H2,26,30)(H,31,32,33).
What are the key properties of 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-ylamino]ethanesulfonic acid?
2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-ylamino]ethanesulfonic acid has a molecular weight of 527.60 g/mol, XLogP of 3.08, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[5-(4-amino-8,9-dimethoxybenzo[c][2,7]naphthyridin-2-yl)-3-pyridinyl]oxy]butan-2-ylamino]ethanesulfonic acid is sourced from PubChem (CID 177022255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).