3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid

C22H22N2O6 — CID 70195661

IUPAC3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid
SMILESCC1(C)c2cc(OC[C@H](O)CO)ccc2C(=O)c2c1[nH]c1c(C(=O)O)c(N)ccc21
InChIInChI=1S/C22H22N2O6/c1-22(2)14-7-11(30-9-10(26)8-25)3-4-12(14)19(27)16-13-5-6-15(23)17(21(28)29)18(13)24-20(16)22/h3-7,10,24-26H,8-9,23H2,1-2H3,(H,28,29)/t10-/m1/s1
InChIKeyXXLRUCCELZKQEI-SNVBAGLBSA-N
MW410.43 g/mol
LogP2.05
Rot. Bonds5

About 3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid

3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid (PubChem CID 70195661) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid.

Molecular Properties

Compound Name3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid
PubChem CID70195661
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid
SMILESCC1(C)c2cc(OC[C@H](O)CO)ccc2C(=O)c2c1[nH]c1c(C(=O)O)c(N)ccc21
InChIInChI=1S/C22H22N2O6/c1-22(2)14-7-11(30-9-10(26)8-25)3-4-12(14)19(27)16-13-5-6-15(23)17(21(28)29)18(13)24-20(16)22/h3-7,10,24-26H,8-9,23H2,1-2H3,(H,28,29)/t10-/m1/s1
InChIKeyXXLRUCCELZKQEI-SNVBAGLBSA-N
XLogP2.05
TPSA145.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid?
The IUPAC name of 3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid (CID 70195661) is 3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid.
What is the SMILES notation for 3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid?
The canonical SMILES for 3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid is CC1(C)c2cc(OC[C@H](O)CO)ccc2C(=O)c2c1[nH]c1c(C(=O)O)c(N)ccc21.
What is the InChIKey of 3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid?
The InChIKey is XXLRUCCELZKQEI-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-22(2)14-7-11(30-9-10(26)8-25)3-4-12(14)19(27)16-13-5-6-15(23)17(21(28)29)18(13)24-20(16)22/h3-7,10,24-26H,8-9,23H2,1-2H3,(H,28,29)/t10-/m1/s1.
What are the key properties of 3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid?
3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid has a molecular weight of 410.43 g/mol, XLogP of 2.05, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-8-[(2R)-2,3-dihydroxypropoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-4-carboxylic acid is sourced from PubChem (CID 70195661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).