19-cyclohexyl-5-methoxy-10-(2-methoxy-2-oxoethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

C29H31NO5 — CID 25015325

About 19-cyclohexyl-5-methoxy-10-(2-methoxy-2-oxoethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid

19-cyclohexyl-5-methoxy-10-(2-methoxy-2-oxoethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 25015325) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 19-cyclohexyl-5-methoxy-10-(2-methoxy-2-oxoethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

• Compound Name: 19-cyclohexyl-5-methoxy-10-(2-methoxy-2-oxoethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
• PubChem CID: 25015325
• Molecular Formula: C29H31NO5
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.22
• IUPAC Name: 19-cyclohexyl-5-methoxy-10-(2-methoxy-2-oxoethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid
• SMILES: COC(=O)CC12CC1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1C2
• InChI: InChI=1S/C29H31NO5/c1-34-19-9-11-20-22(13-19)23-14-29(23,15-25(31)35-2)16-30-24-12-18(28(32)33)8-10-21(24)26(27(20)30)17-6-4-3-5-7-17/h8-13,17,23H,3-7,14-16H2,1-2H3,(H,32,33)
• InChIKey: ZTSGDYYYMKQCPS-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-5-methoxy-10-(2-methoxy-2-oxoethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The IUPAC name of 19-cyclohexyl-5-methoxy-10-(2-methoxy-2-oxoethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid (CID 25015325) is 19-cyclohexyl-5-methoxy-10-(2-methoxy-2-oxoethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid.

What is the SMILES notation for 19-cyclohexyl-5-methoxy-10-(2-methoxy-2-oxoethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The canonical SMILES for 19-cyclohexyl-5-methoxy-10-(2-methoxy-2-oxoethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is COC(=O)CC12CC1c1cc(OC)ccc1-c1c(C3CCCCC3)c3ccc(C(=O)O)cc3n1C2.

What is the InChIKey of 19-cyclohexyl-5-methoxy-10-(2-methoxy-2-oxoethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

The InChIKey is ZTSGDYYYMKQCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5/c1-34-19-9-11-20-22(13-19)23-14-29(23,15-25(31)35-2)16-30-24-12-18(28(32)33)8-10-21(24)26(27(20)30)17-6-4-3-5-7-17/h8-13,17,23H,3-7,14-16H2,1-2H3,(H,32,33).

What are the key properties of 19-cyclohexyl-5-methoxy-10-(2-methoxy-2-oxoethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid?

19-cyclohexyl-5-methoxy-10-(2-methoxy-2-oxoethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 473.57 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 19-cyclohexyl-5-methoxy-10-(2-methoxy-2-oxoethyl)-12-azapentacyclo[10.7.0.02,7.08,10.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 25015325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).