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

C36H50N4O3 — CID 10722079

IUPAC[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C
InChIInChI=1S/C36H50N4O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-33(41)43-27-18-19-32-29(24-27)31-25-30-28(26(2)35(31)40(32)5)20-21-37-34(30)36(42)38-22-23-39(3)4/h18-21,24-25H,6-17,22-23H2,1-5H3,(H,38,42)
InChIKeyGTLFNRUVSABZIH-UHFFFAOYSA-N
MW586.82 g/mol
LogP8.09
Rot. Bonds17

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

[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] tetradecanoate (PubChem CID 10722079) has the molecular formula C36H50N4O3 and a molecular weight of 586.82 g/mol. Its IUPAC name is [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] tetradecanoate.

Molecular Properties

Compound Name[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] tetradecanoate
PubChem CID10722079
Molecular FormulaC36H50N4O3
Molecular Weight586.82 g/mol
Exact Mass586.39
IUPAC Name[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C
InChIInChI=1S/C36H50N4O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-33(41)43-27-18-19-32-29(24-27)31-25-30-28(26(2)35(31)40(32)5)20-21-37-34(30)36(42)38-22-23-39(3)4/h18-21,24-25H,6-17,22-23H2,1-5H3,(H,38,42)
InChIKeyGTLFNRUVSABZIH-UHFFFAOYSA-N
XLogP8.09
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] tetradecanoate?
The IUPAC name of [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] tetradecanoate (CID 10722079) is [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] tetradecanoate.
What is the SMILES notation for [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] tetradecanoate?
The canonical SMILES for [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)Oc1ccc2c(c1)c1cc3c(C(=O)NCCN(C)C)nccc3c(C)c1n2C.
What is the InChIKey of [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] tetradecanoate?
The InChIKey is GTLFNRUVSABZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-33(41)43-27-18-19-32-29(24-27)31-25-30-28(26(2)35(31)40(32)5)20-21-37-34(30)36(42)38-22-23-39(3)4/h18-21,24-25H,6-17,22-23H2,1-5H3,(H,38,42).
What are the key properties of [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] tetradecanoate?
[1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] tetradecanoate has a molecular weight of 586.82 g/mol, XLogP of 8.09, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(dimethylamino)ethylcarbamoyl]-5,6-dimethylpyrido[4,3-b]carbazol-9-yl] tetradecanoate is sourced from PubChem (CID 10722079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).