1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid

C27H27N3O4 — CID 142767150

IUPAC1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid
SMILESCC1(C)c2cc(OCCN3CCC(C(=O)O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C27H27N3O4/c1-27(2)21-14-18(34-12-11-30-9-7-17(8-10-30)26(32)33)4-6-19(21)24(31)23-20-5-3-16(15-28)13-22(20)29-25(23)27/h3-6,13-14,17,29H,7-12H2,1-2H3,(H,32,33)
InChIKeyWISJWXKZYUUENA-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.09
Rot. Bonds5

About 1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid

1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid (PubChem CID 142767150) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid
PubChem CID142767150
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid
SMILESCC1(C)c2cc(OCCN3CCC(C(=O)O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21
InChIInChI=1S/C27H27N3O4/c1-27(2)21-14-18(34-12-11-30-9-7-17(8-10-30)26(32)33)4-6-19(21)24(31)23-20-5-3-16(15-28)13-22(20)29-25(23)27/h3-6,13-14,17,29H,7-12H2,1-2H3,(H,32,33)
InChIKeyWISJWXKZYUUENA-UHFFFAOYSA-N
XLogP4.09
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid (CID 142767150) is 1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid is CC1(C)c2cc(OCCN3CCC(C(=O)O)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21.
What is the InChIKey of 1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid?
The InChIKey is WISJWXKZYUUENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-27(2)21-14-18(34-12-11-30-9-7-17(8-10-30)26(32)33)4-6-19(21)24(31)23-20-5-3-16(15-28)13-22(20)29-25(23)27/h3-6,13-14,17,29H,7-12H2,1-2H3,(H,32,33).
What are the key properties of 1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid?
1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid has a molecular weight of 457.53 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-6,6-dimethyl-11-oxo-5H-benzo[b]carbazol-8-yl)oxy]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 142767150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).