(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-(pyridin-4-ylmethyl)-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid

C36H50N4O2 — CID 164610223

About (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-(pyridin-4-ylmethyl)-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid

(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-(pyridin-4-ylmethyl)-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid (PubChem CID 164610223) has the molecular formula C36H50N4O2 and a molecular weight of 570.82 g/mol. Its IUPAC name is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-(pyridin-4-ylmethyl)-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-(pyridin-4-ylmethyl)-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
• PubChem CID: 164610223
• Molecular Formula: C36H50N4O2
• Molecular Weight: 570.82 g/mol
• Exact Mass: 570.39
• IUPAC Name: (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-(pyridin-4-ylmethyl)-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccncc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C36H50N4O2/c1-22(2)24-10-15-36(31(41)42)17-16-34(6)25(29(24)36)8-9-28-33(5)20-26-30(32(3,4)27(33)11-14-35(28,34)7)40(39-38-26)21-23-12-18-37-19-13-23/h12-13,18-19,24-25,27-29H,1,8-11,14-17,20-21H2,2-7H3,(H,41,42)/t24-,25+,27-,28+,29+,33-,34+,35+,36-/m0/s1
• InChIKey: WCLRVARLIQURKB-ZBKYJLFPSA-N
• XLogP: 7.48
• TPSA: 80.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.82
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-(pyridin-4-ylmethyl)-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?

The IUPAC name of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-(pyridin-4-ylmethyl)-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid (CID 164610223) is (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-(pyridin-4-ylmethyl)-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid.

What is the SMILES notation for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-(pyridin-4-ylmethyl)-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?

The canonical SMILES for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-(pyridin-4-ylmethyl)-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccncc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-(pyridin-4-ylmethyl)-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?

The InChIKey is WCLRVARLIQURKB-ZBKYJLFPSA-N. The full InChI is InChI=1S/C36H50N4O2/c1-22(2)24-10-15-36(31(41)42)17-16-34(6)25(29(24)36)8-9-28-33(5)20-26-30(32(3,4)27(33)11-14-35(28,34)7)40(39-38-26)21-23-12-18-37-19-13-23/h12-13,18-19,24-25,27-29H,1,8-11,14-17,20-21H2,2-7H3,(H,41,42)/t24-,25+,27-,28+,29+,33-,34+,35+,36-/m0/s1.

What are the key properties of (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-(pyridin-4-ylmethyl)-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid?

(1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-(pyridin-4-ylmethyl)-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid has a molecular weight of 570.82 g/mol, XLogP of 7.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,10R,13R,14R,17S,20R,21R,22R)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-7-(pyridin-4-ylmethyl)-5,6,7-triazahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),5-diene-17-carboxylic acid is sourced from PubChem (CID 164610223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).