(8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid

C28H32N2O3 — CID 59142815

About (8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid

(8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid (PubChem CID 59142815) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is (8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid.

Molecular Properties

• Compound Name: (8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid
• PubChem CID: 59142815
• Molecular Formula: C28H32N2O3
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.24
• IUPAC Name: (8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid
• SMILES: O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H]1CCN(CCO)[C@H]1c1ccccc1-3
• InChI: InChI=1S/C28H32N2O3/c31-15-14-29-13-12-20-17-30-24-16-19(28(32)33)10-11-23(24)25(18-6-2-1-3-7-18)27(30)22-9-5-4-8-21(22)26(20)29/h4-5,8-11,16,18,20,26,31H,1-3,6-7,12-15,17H2,(H,32,33)/t20-,26+/m0/s1
• InChIKey: BDYOGWRNJUODLI-RXFWQSSRSA-N
• XLogP: 5.42
• TPSA: 65.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid?

The IUPAC name of (8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid (CID 59142815) is (8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid.

What is the SMILES notation for (8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid?

The canonical SMILES for (8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H]1CCN(CCO)[C@H]1c1ccccc1-3.

What is the InChIKey of (8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid?

The InChIKey is BDYOGWRNJUODLI-RXFWQSSRSA-N. The full InChI is InChI=1S/C28H32N2O3/c31-15-14-29-13-12-20-17-30-24-16-19(28(32)33)10-11-23(24)25(18-6-2-1-3-7-18)27(30)22-9-5-4-8-21(22)26(20)29/h4-5,8-11,16,18,20,26,31H,1-3,6-7,12-15,17H2,(H,32,33)/t20-,26+/m0/s1.

What are the key properties of (8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid?

(8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid has a molecular weight of 444.58 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid is sourced from PubChem (CID 59142815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).