(8R,10R,12R)-21-cyclohexyl-11-methyl-11,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid

C28H30N2O4 — CID 59142812

About (8R,10R,12R)-21-cyclohexyl-11-methyl-11,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid

(8R,10R,12R)-21-cyclohexyl-11-methyl-11,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid (PubChem CID 59142812) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is (8R,10R,12R)-21-cyclohexyl-11-methyl-11,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid.

Molecular Properties

• Compound Name: (8R,10R,12R)-21-cyclohexyl-11-methyl-11,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid
• PubChem CID: 59142812
• Molecular Formula: C28H30N2O4
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.22
• IUPAC Name: (8R,10R,12R)-21-cyclohexyl-11-methyl-11,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid
• SMILES: CN1[C@@H](C(=O)O)C[C@@H]2c3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C[C@@H]21
• InChI: InChI=1S/C28H30N2O4/c1-29-23(28(33)34)14-21-18-9-5-6-10-19(18)26-25(16-7-3-2-4-8-16)20-12-11-17(27(31)32)13-22(20)30(26)15-24(21)29/h5-6,9-13,16,21,23-24H,2-4,7-8,14-15H2,1H3,(H,31,32)(H,33,34)/t21-,23-,24+/m1/s1
• InChIKey: XSIAEFUZKRZDSL-JRFVFWCSSA-N
• XLogP: 5.31
• TPSA: 82.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,10R,12R)-21-cyclohexyl-11-methyl-11,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid?

The IUPAC name of (8R,10R,12R)-21-cyclohexyl-11-methyl-11,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid (CID 59142812) is (8R,10R,12R)-21-cyclohexyl-11-methyl-11,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid.

What is the SMILES notation for (8R,10R,12R)-21-cyclohexyl-11-methyl-11,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid?

The canonical SMILES for (8R,10R,12R)-21-cyclohexyl-11-methyl-11,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid is CN1[C@@H](C(=O)O)C[C@@H]2c3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C[C@@H]21.

What is the InChIKey of (8R,10R,12R)-21-cyclohexyl-11-methyl-11,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid?

The InChIKey is XSIAEFUZKRZDSL-JRFVFWCSSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-29-23(28(33)34)14-21-18-9-5-6-10-19(18)26-25(16-7-3-2-4-8-16)20-12-11-17(27(31)32)13-22(20)30(26)15-24(21)29/h5-6,9-13,16,21,23-24H,2-4,7-8,14-15H2,1H3,(H,31,32)(H,33,34)/t21-,23-,24+/m1/s1.

What are the key properties of (8R,10R,12R)-21-cyclohexyl-11-methyl-11,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid?

(8R,10R,12R)-21-cyclohexyl-11-methyl-11,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,10R,12R)-21-cyclohexyl-11-methyl-11,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid is sourced from PubChem (CID 59142812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).