(4R)-17-chloro-4-(2-methylpropyl)-8-(2-propan-2-ylpyrazole-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

C26H36ClN5O4 — CID 133067493

About (4R)-17-chloro-4-(2-methylpropyl)-8-(2-propan-2-ylpyrazole-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione

(4R)-17-chloro-4-(2-methylpropyl)-8-(2-propan-2-ylpyrazole-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133067493) has the molecular formula C26H36ClN5O4 and a molecular weight of 518.06 g/mol. Its IUPAC name is (4R)-17-chloro-4-(2-methylpropyl)-8-(2-propan-2-ylpyrazole-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

Molecular Properties

• Compound Name: (4R)-17-chloro-4-(2-methylpropyl)-8-(2-propan-2-ylpyrazole-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• PubChem CID: 133067493
• Molecular Formula: C26H36ClN5O4
• Molecular Weight: 518.06 g/mol
• Exact Mass: 517.25
• IUPAC Name: (4R)-17-chloro-4-(2-methylpropyl)-8-(2-propan-2-ylpyrazole-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• SMILES: CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccnn2C(C)C)CC(=O)N1
• InChI: InChI=1S/C26H36ClN5O4/c1-17(2)13-20-16-36-23-8-7-19(27)14-21(23)25(34)28-10-5-6-12-31(15-24(33)30-20)26(35)22-9-11-29-32(22)18(3)4/h7-9,11,14,17-18,20H,5-6,10,12-13,15-16H2,1-4H3,(H,28,34)(H,30,33)/t20-/m1/s1
• InChIKey: ZASAACKCUDEKDZ-HXUWFJFHSA-N
• XLogP: 3.69
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.06
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-17-chloro-4-(2-methylpropyl)-8-(2-propan-2-ylpyrazole-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The IUPAC name of (4R)-17-chloro-4-(2-methylpropyl)-8-(2-propan-2-ylpyrazole-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133067493) is (4R)-17-chloro-4-(2-methylpropyl)-8-(2-propan-2-ylpyrazole-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione.

What is the SMILES notation for (4R)-17-chloro-4-(2-methylpropyl)-8-(2-propan-2-ylpyrazole-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The canonical SMILES for (4R)-17-chloro-4-(2-methylpropyl)-8-(2-propan-2-ylpyrazole-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is CC(C)C[C@@H]1COc2ccc(Cl)cc2C(=O)NCCCCN(C(=O)c2ccnn2C(C)C)CC(=O)N1.

What is the InChIKey of (4R)-17-chloro-4-(2-methylpropyl)-8-(2-propan-2-ylpyrazole-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

The InChIKey is ZASAACKCUDEKDZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H36ClN5O4/c1-17(2)13-20-16-36-23-8-7-19(27)14-21(23)25(34)28-10-5-6-12-31(15-24(33)30-20)26(35)22-9-11-29-32(22)18(3)4/h7-9,11,14,17-18,20H,5-6,10,12-13,15-16H2,1-4H3,(H,28,34)(H,30,33)/t20-/m1/s1.

What are the key properties of (4R)-17-chloro-4-(2-methylpropyl)-8-(2-propan-2-ylpyrazole-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione?

(4R)-17-chloro-4-(2-methylpropyl)-8-(2-propan-2-ylpyrazole-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 518.06 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-17-chloro-4-(2-methylpropyl)-8-(2-propan-2-ylpyrazole-3-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133067493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).