19-cyclohexyl-8-[2-(dimethylamino)ethyl]-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

C28H35N3O2 — CID 11597476

IUPAC19-cyclohexyl-8-[2-(dimethylamino)ethyl]-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCN(C)CCN1CCCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21
InChIInChI=1S/C28H35N3O2/c1-29(2)17-18-30-15-8-16-31-25-19-21(28(32)33)13-14-22(25)26(20-9-4-3-5-10-20)27(31)23-11-6-7-12-24(23)30/h6-7,11-14,19-20H,3-5,8-10,15-18H2,1-2H3,(H,32,33)
InChIKeyDINLBJIWTPGRMX-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.83
Rot. Bonds5

About 19-cyclohexyl-8-[2-(dimethylamino)ethyl]-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

19-cyclohexyl-8-[2-(dimethylamino)ethyl]-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 11597476) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 19-cyclohexyl-8-[2-(dimethylamino)ethyl]-8,12-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-8-[2-(dimethylamino)ethyl]-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
PubChem CID11597476
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name19-cyclohexyl-8-[2-(dimethylamino)ethyl]-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCN(C)CCN1CCCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21
InChIInChI=1S/C28H35N3O2/c1-29(2)17-18-30-15-8-16-31-25-19-21(28(32)33)13-14-22(25)26(20-9-4-3-5-10-20)27(31)23-11-6-7-12-24(23)30/h6-7,11-14,19-20H,3-5,8-10,15-18H2,1-2H3,(H,32,33)
InChIKeyDINLBJIWTPGRMX-UHFFFAOYSA-N
XLogP5.83
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 19-cyclohexyl-8-[2-(dimethylamino)ethyl]-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-8-[2-(dimethylamino)ethyl]-8,12-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-8-[2-(dimethylamino)ethyl]-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (CID 11597476) is 19-cyclohexyl-8-[2-(dimethylamino)ethyl]-8,12-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-8-[2-(dimethylamino)ethyl]-8,12-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-8-[2-(dimethylamino)ethyl]-8,12-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)CCN1CCCn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc21.
What is the InChIKey of 19-cyclohexyl-8-[2-(dimethylamino)ethyl]-8,12-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 DINLBJIWTPGRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-29(2)17-18-30-15-8-16-31-25-19-21(28(32)33)13-14-22(25)26(20-9-4-3-5-10-20)27(31)23-11-6-7-12-24(23)30/h6-7,11-14,19-20H,3-5,8-10,15-18H2,1-2H3,(H,32,33).
What are the key properties of 19-cyclohexyl-8-[2-(dimethylamino)ethyl]-8,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
19-cyclohexyl-8-[2-(dimethylamino)ethyl]-8,12-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 445.61 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-8-[2-(dimethylamino)ethyl]-8,12-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 11597476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).