methyl (10R)-10-amino-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate

C25H28N2O3 — CID 50994751

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

methyl (10R)-10-amino-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate (PubChem CID 50994751) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl (10R)-10-amino-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate.

Molecular Properties

• Compound Name: methyl (10R)-10-amino-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
• PubChem CID: 50994751
• Molecular Formula: C25H28N2O3
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.21
• IUPAC Name: methyl (10R)-10-amino-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
• SMILES: COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](N)COc1ccccc1-3
• InChI: InChI=1S/C25H28N2O3/c1-29-25(28)17-11-12-19-21(13-17)27-14-18(26)15-30-22-10-6-5-9-20(22)24(27)23(19)16-7-3-2-4-8-16/h5-6,9-13,16,18H,2-4,7-8,14-15,26H2,1H3/t18-/m1/s1
• InChIKey: NCXLPTCHXPERCZ-GOSISDBHSA-N
• XLogP: 4.86
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (10R)-10-amino-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?

The IUPAC name of methyl (10R)-10-amino-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate (CID 50994751) is methyl (10R)-10-amino-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate.

What is the SMILES notation for methyl (10R)-10-amino-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?

The canonical SMILES for methyl (10R)-10-amino-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate is COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H](N)COc1ccccc1-3.

What is the InChIKey of methyl (10R)-10-amino-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?

The InChIKey is NCXLPTCHXPERCZ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-29-25(28)17-11-12-19-21(13-17)27-14-18(26)15-30-22-10-6-5-9-20(22)24(27)23(19)16-7-3-2-4-8-16/h5-6,9-13,16,18H,2-4,7-8,14-15,26H2,1H3/t18-/m1/s1.

What are the key properties of methyl (10R)-10-amino-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate?

methyl (10R)-10-amino-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (10R)-10-amino-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate is sourced from PubChem (CID 50994751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).