5-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 1-O-methyl pentanedioate

C28H32N4O5 — CID 10767851

IUPAC5-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 1-O-methyl pentanedioate
SMILESCOC(=O)CCCC(=O)Oc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C
InChIInChI=1S/C28H32N4O5/c1-17-19-11-12-29-26(28(35)30-13-14-31(2)3)21(19)16-22-20-15-18(9-10-23(20)32(4)27(17)22)37-25(34)8-6-7-24(33)36-5/h9-12,15-16H,6-8,13-14H2,1-5H3,(H,30,35)
InChIKeyNJUGXIAKNFFTFF-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.73
Rot. Bonds9

About 5-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 1-O-methyl pentanedioate

5-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 1-O-methyl pentanedioate (PubChem CID 10767851) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 5-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 1-O-methyl pentanedioate.

Molecular Properties

Compound Name5-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 1-O-methyl pentanedioate
PubChem CID10767851
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name5-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 1-O-methyl pentanedioate
SMILESCOC(=O)CCCC(=O)Oc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C
InChIInChI=1S/C28H32N4O5/c1-17-19-11-12-29-26(28(35)30-13-14-31(2)3)21(19)16-22-20-15-18(9-10-23(20)32(4)27(17)22)37-25(34)8-6-7-24(33)36-5/h9-12,15-16H,6-8,13-14H2,1-5H3,(H,30,35)
InChIKeyNJUGXIAKNFFTFF-UHFFFAOYSA-N
XLogP3.73
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 1-O-methyl pentanedioate?
The IUPAC name of 5-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 1-O-methyl pentanedioate (CID 10767851) is 5-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 1-O-methyl pentanedioate.
What is the SMILES notation for 5-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 1-O-methyl pentanedioate?
The canonical SMILES for 5-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 1-O-methyl pentanedioate is COC(=O)CCCC(=O)Oc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C.
What is the InChIKey of 5-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 1-O-methyl pentanedioate?
The InChIKey is NJUGXIAKNFFTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-17-19-11-12-29-26(28(35)30-13-14-31(2)3)21(19)16-22-20-15-18(9-10-23(20)32(4)27(17)22)37-25(34)8-6-7-24(33)36-5/h9-12,15-16H,6-8,13-14H2,1-5H3,(H,30,35).
What are the key properties of 5-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 1-O-methyl pentanedioate?
5-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 1-O-methyl pentanedioate has a molecular weight of 504.59 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] 1-O-methyl pentanedioate is sourced from PubChem (CID 10767851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).