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

C27H38ClN5O4 — CID 133069409

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

(4R)-17-chloro-8-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (PubChem CID 133069409) has the molecular formula C27H38ClN5O4 and a molecular weight of 532.09 g/mol. Its IUPAC name is (4R)-17-chloro-8-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-4-propan-2-yl-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-8-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• PubChem CID: 133069409
• Molecular Formula: C27H38ClN5O4
• Molecular Weight: 532.09 g/mol
• Exact Mass: 531.26
• IUPAC Name: (4R)-17-chloro-8-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione
• SMILES: CC(C)Cc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)n(C)n1
• InChI: InChI=1S/C27H38ClN5O4/c1-17(2)12-20-14-23(32(5)31-20)27(36)33-11-7-6-10-29-26(35)21-13-19(28)8-9-24(21)37-16-22(18(3)4)30-25(34)15-33/h8-9,13-14,17-18,22H,6-7,10-12,15-16H2,1-5H3,(H,29,35)(H,30,34)/t22-/m0/s1
• InChIKey: SWJIIUIBVZTGIW-QFIPXVFZSA-N
• XLogP: 3.46
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.09
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-17-chloro-8-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-4-propan-2-yl-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-8-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione (CID 133069409) is (4R)-17-chloro-8-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-4-propan-2-yl-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-8-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-4-propan-2-yl-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-8-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is CC(C)Cc1cc(C(=O)N2CCCCNC(=O)c3cc(Cl)ccc3OC[C@@H](C(C)C)NC(=O)C2)n(C)n1.

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

The InChIKey is SWJIIUIBVZTGIW-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H38ClN5O4/c1-17(2)12-20-14-23(32(5)31-20)27(36)33-11-7-6-10-29-26(35)21-13-19(28)8-9-24(21)37-16-22(18(3)4)30-25(34)15-33/h8-9,13-14,17-18,22H,6-7,10-12,15-16H2,1-5H3,(H,29,35)(H,30,34)/t22-/m0/s1.

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

(4R)-17-chloro-8-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione has a molecular weight of 532.09 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-17-chloro-8-[1-methyl-3-(2-methylpropyl)pyrazole-5-carbonyl]-4-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(15),16,18-triene-6,14-dione is sourced from PubChem (CID 133069409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).