19-cyclohexyl-10-[[2-(dimethylamino)acetyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

C28H33N3O4 — CID 50994596

IUPAC19-cyclohexyl-10-[[2-(dimethylamino)acetyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCN(C)CC(=O)NC1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C28H33N3O4/c1-30(2)16-25(32)29-20-15-31-23-14-19(28(33)34)12-13-21(23)26(18-8-4-3-5-9-18)27(31)22-10-6-7-11-24(22)35-17-20/h6-7,10-14,18,20H,3-5,8-9,15-17H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyDBVXEUIEUFBSEZ-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.49
Rot. Bonds5

About 19-cyclohexyl-10-[[2-(dimethylamino)acetyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

19-cyclohexyl-10-[[2-(dimethylamino)acetyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 50994596) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is 19-cyclohexyl-10-[[2-(dimethylamino)acetyl]amino]-8-oxa-12-azatetracyclo[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-10-[[2-(dimethylamino)acetyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
PubChem CID50994596
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name19-cyclohexyl-10-[[2-(dimethylamino)acetyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCN(C)CC(=O)NC1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1
InChIInChI=1S/C28H33N3O4/c1-30(2)16-25(32)29-20-15-31-23-14-19(28(33)34)12-13-21(23)26(18-8-4-3-5-9-18)27(31)22-10-6-7-11-24(22)35-17-20/h6-7,10-14,18,20H,3-5,8-9,15-17H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyDBVXEUIEUFBSEZ-UHFFFAOYSA-N
XLogP4.49
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 19-cyclohexyl-10-[[2-(dimethylamino)acetyl]amino]-8-oxa-12-azatetracyclo[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-10-[[2-(dimethylamino)acetyl]amino]-8-oxa-12-azatetracyclo[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-10-[[2-(dimethylamino)acetyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (CID 50994596) is 19-cyclohexyl-10-[[2-(dimethylamino)acetyl]amino]-8-oxa-12-azatetracyclo[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-10-[[2-(dimethylamino)acetyl]amino]-8-oxa-12-azatetracyclo[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-10-[[2-(dimethylamino)acetyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is CN(C)CC(=O)NC1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1.
What is the InChIKey of 19-cyclohexyl-10-[[2-(dimethylamino)acetyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The InChIKey is DBVXEUIEUFBSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-30(2)16-25(32)29-20-15-31-23-14-19(28(33)34)12-13-21(23)26(18-8-4-3-5-9-18)27(31)22-10-6-7-11-24(22)35-17-20/h6-7,10-14,18,20H,3-5,8-9,15-17H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 19-cyclohexyl-10-[[2-(dimethylamino)acetyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
19-cyclohexyl-10-[[2-(dimethylamino)acetyl]amino]-8-oxa-12-azatetracyclo[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 475.59 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-10-[[2-(dimethylamino)acetyl]amino]-8-oxa-12-azatetracyclo[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 50994596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).