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

C25H32ClN5O4 — CID 133066479

About (4R)-17-chloro-4-(2-methylpropyl)-8-(2-methylpyrimidine-5-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-methylpyrimidine-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133066479) has the molecular formula C25H32ClN5O4 and a molecular weight of 502.02 g/mol. Its IUPAC name is (4R)-17-chloro-4-(2-methylpropyl)-8-(2-methylpyrimidine-5-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-methylpyrimidine-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• PubChem CID: 133066479
• Molecular Formula: C25H32ClN5O4
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.21
• IUPAC Name: (4R)-17-chloro-4-(2-methylpropyl)-8-(2-methylpyrimidine-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• SMILES: Cc1ncc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](CC(C)C)NC(=O)C2)cn1
• InChI: InChI=1S/C25H32ClN5O4/c1-16(2)10-20-15-35-22-7-6-19(26)11-21(22)24(33)27-8-4-5-9-31(14-23(32)30-20)25(34)18-12-28-17(3)29-13-18/h6-7,11-13,16,20H,4-5,8-10,14-15H2,1-3H3,(H,27,33)(H,30,32)/t20-/m1/s1
• InChIKey: RSCJQJATJTYLJZ-HXUWFJFHSA-N
• XLogP: 3.01
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	3.01
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-methylpyrimidine-5-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-methylpyrimidine-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133066479) is (4R)-17-chloro-4-(2-methylpropyl)-8-(2-methylpyrimidine-5-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-methylpyrimidine-5-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-methylpyrimidine-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is Cc1ncc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](CC(C)C)NC(=O)C2)cn1.

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

The InChIKey is RSCJQJATJTYLJZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H32ClN5O4/c1-16(2)10-20-15-35-22-7-6-19(26)11-21(22)24(33)27-8-4-5-9-31(14-23(32)30-20)25(34)18-12-28-17(3)29-13-18/h6-7,11-13,16,20H,4-5,8-10,14-15H2,1-3H3,(H,27,33)(H,30,32)/t20-/m1/s1.

What are the key properties of (4R)-17-chloro-4-(2-methylpropyl)-8-(2-methylpyrimidine-5-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-methylpyrimidine-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 502.02 g/mol, XLogP of 3.01, 3 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-methylpyrimidine-5-carbonyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133066479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).