19-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

C28H33N3O3 — CID 11705248

IUPAC19-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCN(C)CCN1Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC1=O
InChIInChI=1S/C28H33N3O3/c1-29(2)14-15-30-17-21-10-6-7-11-22(21)27-26(19-8-4-3-5-9-19)23-13-12-20(28(33)34)16-24(23)31(27)18-25(30)32/h6-7,10-13,16,19H,3-5,8-9,14-15,17-18H2,1-2H3,(H,33,34)
InChIKeyOJSAUQMDYPYXPO-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.96
Rot. Bonds5

About 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

19-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 11705248) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

Compound Name19-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
PubChem CID11705248
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name19-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCN(C)CCN1Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC1=O
InChIInChI=1S/C28H33N3O3/c1-29(2)14-15-30-17-21-10-6-7-11-22(21)27-26(19-8-4-3-5-9-19)23-13-12-20(28(33)34)16-24(23)31(27)18-25(30)32/h6-7,10-13,16,19H,3-5,8-9,14-15,17-18H2,1-2H3,(H,33,34)
InChIKeyOJSAUQMDYPYXPO-UHFFFAOYSA-N
XLogP4.96
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The IUPAC name of 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (CID 11705248) is 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.
What is the SMILES notation for 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The canonical SMILES for 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is CN(C)CCN1Cc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2CC1=O.
What is the InChIKey of 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The InChIKey is OJSAUQMDYPYXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-29(2)14-15-30-17-21-10-6-7-11-22(21)27-26(19-8-4-3-5-9-19)23-13-12-20(28(33)34)16-24(23)31(27)18-25(30)32/h6-7,10-13,16,19H,3-5,8-9,14-15,17-18H2,1-2H3,(H,33,34).
What are the key properties of 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
19-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 459.59 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-9-[2-(dimethylamino)ethyl]-10-oxo-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 11705248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).