4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid

C27H22N4O8 — CID 118509228

IUPAC4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
SMILES[N-]=[N+]=NCCCNC(=O)CCc1cc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3ccc(=O)cc-3oc2cc1O
InChIInChI=1S/C27H22N4O8/c28-31-30-9-1-8-29-24(34)7-3-14-10-20-23(13-21(14)33)39-22-12-16(32)4-6-18(22)25(20)17-5-2-15(26(35)36)11-19(17)27(37)38/h2,4-6,10-13,33H,1,3,7-9H2,(H,29,34)(H,35,36)(H,37,38)
InChIKeyBOCGVYONNMCDIV-UHFFFAOYSA-N
MW530.49 g/mol
LogP4.42
Rot. Bonds10

About 4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid

4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid (PubChem CID 118509228) has the molecular formula C27H22N4O8 and a molecular weight of 530.49 g/mol. Its IUPAC name is 4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
PubChem CID118509228
Molecular FormulaC27H22N4O8
Molecular Weight530.49 g/mol
Exact Mass530.14
IUPAC Name4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
SMILES[N-]=[N+]=NCCCNC(=O)CCc1cc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3ccc(=O)cc-3oc2cc1O
InChIInChI=1S/C27H22N4O8/c28-31-30-9-1-8-29-24(34)7-3-14-10-20-23(13-21(14)33)39-22-12-16(32)4-6-18(22)25(20)17-5-2-15(26(35)36)11-19(17)27(37)38/h2,4-6,10-13,33H,1,3,7-9H2,(H,29,34)(H,35,36)(H,37,38)
InChIKeyBOCGVYONNMCDIV-UHFFFAOYSA-N
XLogP4.42
TPSA202.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.49
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid (CID 118509228) is 4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid is [N-]=[N+]=NCCCNC(=O)CCc1cc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3ccc(=O)cc-3oc2cc1O.
What is the InChIKey of 4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is BOCGVYONNMCDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O8/c28-31-30-9-1-8-29-24(34)7-3-14-10-20-23(13-21(14)33)39-22-12-16(32)4-6-18(22)25(20)17-5-2-15(26(35)36)11-19(17)27(37)38/h2,4-6,10-13,33H,1,3,7-9H2,(H,29,34)(H,35,36)(H,37,38).
What are the key properties of 4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid?
4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 530.49 g/mol, XLogP of 4.42, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 118509228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).