(5R,12S)-12-benzyl-7-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione

C32H36N8O4 — CID 131935823

About (5R,12S)-12-benzyl-7-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione

(5R,12S)-12-benzyl-7-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione (PubChem CID 131935823) has the molecular formula C32H36N8O4 and a molecular weight of 596.69 g/mol. Its IUPAC name is (5R,12S)-12-benzyl-7-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione.

Molecular Properties

• Compound Name: (5R,12S)-12-benzyl-7-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
• PubChem CID: 131935823
• Molecular Formula: C32H36N8O4
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.29
• IUPAC Name: (5R,12S)-12-benzyl-7-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
• SMILES: Cn1c(=O)c(CN2CCN3C(=O)[C@H](Cc4ccccc4)NC(=O)CCCn4cc(nn4)CNC(=O)[C@H]3C2)cc2ccccc21
• InChI: InChI=1S/C32H36N8O4/c1-37-27-11-6-5-10-23(27)17-24(31(37)43)19-38-14-15-40-28(21-38)30(42)33-18-25-20-39(36-35-25)13-7-12-29(41)34-26(32(40)44)16-22-8-3-2-4-9-22/h2-6,8-11,17,20,26,28H,7,12-16,18-19,21H2,1H3,(H,33,42)(H,34,41)/t26-,28+/m0/s1
• InChIKey: PZAUMDXIZAFMEL-XTEPFMGCSA-N
• XLogP: 0.98
• TPSA: 134.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5R,12S)-12-benzyl-7-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

The IUPAC name of (5R,12S)-12-benzyl-7-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione (CID 131935823) is (5R,12S)-12-benzyl-7-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione.

What is the SMILES notation for (5R,12S)-12-benzyl-7-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

The canonical SMILES for (5R,12S)-12-benzyl-7-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione is Cn1c(=O)c(CN2CCN3C(=O)[C@H](Cc4ccccc4)NC(=O)CCCn4cc(nn4)CNC(=O)[C@H]3C2)cc2ccccc21.

What is the InChIKey of (5R,12S)-12-benzyl-7-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

The InChIKey is PZAUMDXIZAFMEL-XTEPFMGCSA-N. The full InChI is InChI=1S/C32H36N8O4/c1-37-27-11-6-5-10-23(27)17-24(31(37)43)19-38-14-15-40-28(21-38)30(42)33-18-25-20-39(36-35-25)13-7-12-29(41)34-26(32(40)44)16-22-8-3-2-4-9-22/h2-6,8-11,17,20,26,28H,7,12-16,18-19,21H2,1H3,(H,33,42)(H,34,41)/t26-,28+/m0/s1.

What are the key properties of (5R,12S)-12-benzyl-7-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

(5R,12S)-12-benzyl-7-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione has a molecular weight of 596.69 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,12S)-12-benzyl-7-[(1-methyl-2-oxoquinolin-3-yl)methyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione is sourced from PubChem (CID 131935823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).