6-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6,11-trimethylpyrido[4,3-b]carbazol-9-yl]oxy-6-oxohexanoic acid

C29H34N4O5 — CID 11756363

IUPAC6-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6,11-trimethylpyrido[4,3-b]carbazol-9-yl]oxy-6-oxohexanoic acid
SMILESCc1c2c(C(=O)NCCN(C)C)nccc2c(C)c2c1c1cc(OC(=O)CCCCC(=O)O)ccc1n2C
InChIInChI=1S/C29H34N4O5/c1-17-20-12-13-30-27(29(37)31-14-15-32(3)4)25(20)18(2)26-21-16-19(10-11-22(21)33(5)28(17)26)38-24(36)9-7-6-8-23(34)35/h10-13,16H,6-9,14-15H2,1-5H3,(H,31,37)(H,34,35)
InChIKeyTXTPBRTUWWAVID-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.34
Rot. Bonds10

About 6-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6,11-trimethylpyrido[4,3-b]carbazol-9-yl]oxy-6-oxohexanoic acid

6-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6,11-trimethylpyrido[4,3-b]carbazol-9-yl]oxy-6-oxohexanoic acid (PubChem CID 11756363) has the molecular formula C29H34N4O5 and a molecular weight of 518.61 g/mol. Its IUPAC name is 6-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6,11-trimethylpyrido[4,3-b]carbazol-9-yl]oxy-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6,11-trimethylpyrido[4,3-b]carbazol-9-yl]oxy-6-oxohexanoic acid
PubChem CID11756363
Molecular FormulaC29H34N4O5
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name6-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6,11-trimethylpyrido[4,3-b]carbazol-9-yl]oxy-6-oxohexanoic acid
SMILESCc1c2c(C(=O)NCCN(C)C)nccc2c(C)c2c1c1cc(OC(=O)CCCCC(=O)O)ccc1n2C
InChIInChI=1S/C29H34N4O5/c1-17-20-12-13-30-27(29(37)31-14-15-32(3)4)25(20)18(2)26-21-16-19(10-11-22(21)33(5)28(17)26)38-24(36)9-7-6-8-23(34)35/h10-13,16H,6-9,14-15H2,1-5H3,(H,31,37)(H,34,35)
InChIKeyTXTPBRTUWWAVID-UHFFFAOYSA-N
XLogP4.34
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.34
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 6-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6,11-trimethylpyrido[4,3-b]carbazol-9-yl]oxy-6-oxohexanoic acid?
The IUPAC name of 6-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6,11-trimethylpyrido[4,3-b]carbazol-9-yl]oxy-6-oxohexanoic acid (CID 11756363) is 6-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6,11-trimethylpyrido[4,3-b]carbazol-9-yl]oxy-6-oxohexanoic acid.
What is the SMILES notation for 6-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6,11-trimethylpyrido[4,3-b]carbazol-9-yl]oxy-6-oxohexanoic acid?
The canonical SMILES for 6-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6,11-trimethylpyrido[4,3-b]carbazol-9-yl]oxy-6-oxohexanoic acid is Cc1c2c(C(=O)NCCN(C)C)nccc2c(C)c2c1c1cc(OC(=O)CCCCC(=O)O)ccc1n2C.
What is the InChIKey of 6-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6,11-trimethylpyrido[4,3-b]carbazol-9-yl]oxy-6-oxohexanoic acid?
The InChIKey is TXTPBRTUWWAVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5/c1-17-20-12-13-30-27(29(37)31-14-15-32(3)4)25(20)18(2)26-21-16-19(10-11-22(21)33(5)28(17)26)38-24(36)9-7-6-8-23(34)35/h10-13,16H,6-9,14-15H2,1-5H3,(H,31,37)(H,34,35).
What are the key properties of 6-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6,11-trimethylpyrido[4,3-b]carbazol-9-yl]oxy-6-oxohexanoic acid?
6-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6,11-trimethylpyrido[4,3-b]carbazol-9-yl]oxy-6-oxohexanoic acid has a molecular weight of 518.61 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-(dimethylamino)ethylcarbamoyl]-5,6,11-trimethylpyrido[4,3-b]carbazol-9-yl]oxy-6-oxohexanoic acid is sourced from PubChem (CID 11756363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).