(4R,11S)-4-benzyl-11-(4-ethylpiperazine-1-carbonyl)-7,7-dimethyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

C30H39N5O5 — CID 133078724

About (4R,11S)-4-benzyl-11-(4-ethylpiperazine-1-carbonyl)-7,7-dimethyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione

(4R,11S)-4-benzyl-11-(4-ethylpiperazine-1-carbonyl)-7,7-dimethyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (PubChem CID 133078724) has the molecular formula C30H39N5O5 and a molecular weight of 549.67 g/mol. Its IUPAC name is (4R,11S)-4-benzyl-11-(4-ethylpiperazine-1-carbonyl)-7,7-dimethyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.

Molecular Properties

• Compound Name: (4R,11S)-4-benzyl-11-(4-ethylpiperazine-1-carbonyl)-7,7-dimethyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
• PubChem CID: 133078724
• Molecular Formula: C30H39N5O5
• Molecular Weight: 549.67 g/mol
• Exact Mass: 549.30
• IUPAC Name: (4R,11S)-4-benzyl-11-(4-ethylpiperazine-1-carbonyl)-7,7-dimethyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
• SMILES: CCN1CCN(C(=O)[C@@H]2CC(=O)NC(C)(C)C(=O)N[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)CC1
• InChI: InChI=1S/C30H39N5O5/c1-4-34-14-16-35(17-15-34)28(38)24-19-26(36)33-30(2,3)29(39)31-22(18-21-10-6-5-7-11-21)20-40-25-13-9-8-12-23(25)27(37)32-24/h5-13,22,24H,4,14-20H2,1-3H3,(H,31,39)(H,32,37)(H,33,36)/t22-,24+/m1/s1
• InChIKey: OPVOOJKOXNNONC-VWNXMTODSA-N
• XLogP: 1.35
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.67
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R,11S)-4-benzyl-11-(4-ethylpiperazine-1-carbonyl)-7,7-dimethyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

The IUPAC name of (4R,11S)-4-benzyl-11-(4-ethylpiperazine-1-carbonyl)-7,7-dimethyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione (CID 133078724) is (4R,11S)-4-benzyl-11-(4-ethylpiperazine-1-carbonyl)-7,7-dimethyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione.

What is the SMILES notation for (4R,11S)-4-benzyl-11-(4-ethylpiperazine-1-carbonyl)-7,7-dimethyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

The canonical SMILES for (4R,11S)-4-benzyl-11-(4-ethylpiperazine-1-carbonyl)-7,7-dimethyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is CCN1CCN(C(=O)[C@@H]2CC(=O)NC(C)(C)C(=O)N[C@H](Cc3ccccc3)COc3ccccc3C(=O)N2)CC1.

What is the InChIKey of (4R,11S)-4-benzyl-11-(4-ethylpiperazine-1-carbonyl)-7,7-dimethyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

The InChIKey is OPVOOJKOXNNONC-VWNXMTODSA-N. The full InChI is InChI=1S/C30H39N5O5/c1-4-34-14-16-35(17-15-34)28(38)24-19-26(36)33-30(2,3)29(39)31-22(18-21-10-6-5-7-11-21)20-40-25-13-9-8-12-23(25)27(37)32-24/h5-13,22,24H,4,14-20H2,1-3H3,(H,31,39)(H,32,37)(H,33,36)/t22-,24+/m1/s1.

What are the key properties of (4R,11S)-4-benzyl-11-(4-ethylpiperazine-1-carbonyl)-7,7-dimethyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione?

(4R,11S)-4-benzyl-11-(4-ethylpiperazine-1-carbonyl)-7,7-dimethyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione has a molecular weight of 549.67 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,11S)-4-benzyl-11-(4-ethylpiperazine-1-carbonyl)-7,7-dimethyl-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione is sourced from PubChem (CID 133078724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).