8-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-8-oxooctanoic acid

C30H36N4O5 — CID 10697550

IUPAC8-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-8-oxooctanoic acid
SMILESCc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CCCCCCC(=O)O)ccc3n(C)c12
InChIInChI=1S/C30H36N4O5/c1-19-21-13-14-31-28(30(38)32-15-16-33(2)3)23(21)18-24-22-17-20(11-12-25(22)34(4)29(19)24)39-27(37)10-8-6-5-7-9-26(35)36/h11-14,17-18H,5-10,15-16H2,1-4H3,(H,32,38)(H,35,36)
InChIKeyQWDIOUAENMTBHF-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.81
Rot. Bonds12

About 8-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-8-oxooctanoic acid

8-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-8-oxooctanoic acid (PubChem CID 10697550) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is 8-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-8-oxooctanoic acid
PubChem CID10697550
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Name8-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-8-oxooctanoic acid
SMILESCc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CCCCCCC(=O)O)ccc3n(C)c12
InChIInChI=1S/C30H36N4O5/c1-19-21-13-14-31-28(30(38)32-15-16-33(2)3)23(21)18-24-22-17-20(11-12-25(22)34(4)29(19)24)39-27(37)10-8-6-5-7-9-26(35)36/h11-14,17-18H,5-10,15-16H2,1-4H3,(H,32,38)(H,35,36)
InChIKeyQWDIOUAENMTBHF-UHFFFAOYSA-N
XLogP4.81
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-8-oxooctanoic acid?
The IUPAC name of 8-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-8-oxooctanoic acid (CID 10697550) is 8-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-8-oxooctanoic acid.
What is the SMILES notation for 8-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-8-oxooctanoic acid?
The canonical SMILES for 8-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-8-oxooctanoic acid is Cc1c2ccnc(C(=O)NCCN(C)C)c2cc2c3cc(OC(=O)CCCCCCC(=O)O)ccc3n(C)c12.
What is the InChIKey of 8-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-8-oxooctanoic acid?
The InChIKey is QWDIOUAENMTBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-19-21-13-14-31-28(30(38)32-15-16-33(2)3)23(21)18-24-22-17-20(11-12-25(22)34(4)29(19)24)39-27(37)10-8-6-5-7-9-26(35)36/h11-14,17-18H,5-10,15-16H2,1-4H3,(H,32,38)(H,35,36).
What are the key properties of 8-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-8-oxooctanoic acid?
8-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-8-oxooctanoic acid has a molecular weight of 532.64 g/mol, XLogP of 4.81, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl]oxy-8-oxooctanoic acid is sourced from PubChem (CID 10697550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).