(1S,4R)-4-benzyl-12-[2-(3-chloro-4-hydroxyphenyl)acetyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione

C31H37ClN6O4 — CID 166620150

About (1S,4R)-4-benzyl-12-[2-(3-chloro-4-hydroxyphenyl)acetyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione

(1S,4R)-4-benzyl-12-[2-(3-chloro-4-hydroxyphenyl)acetyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (PubChem CID 166620150) has the molecular formula C31H37ClN6O4 and a molecular weight of 593.13 g/mol. Its IUPAC name is (1S,4R)-4-benzyl-12-[2-(3-chloro-4-hydroxyphenyl)acetyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione.

Molecular Properties

• Compound Name: (1S,4R)-4-benzyl-12-[2-(3-chloro-4-hydroxyphenyl)acetyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
• PubChem CID: 166620150
• Molecular Formula: C31H37ClN6O4
• Molecular Weight: 593.13 g/mol
• Exact Mass: 592.26
• IUPAC Name: (1S,4R)-4-benzyl-12-[2-(3-chloro-4-hydroxyphenyl)acetyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
• SMILES: Cc1nc2n(n1)CCN(C(=O)Cc1ccc(O)c(Cl)c1)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1
• InChI: InChI=1S/C31H37ClN6O4/c1-21-33-30-25(19-22-8-3-2-4-9-22)34-31(42)26-10-5-6-15-37(26)28(40)11-7-14-36(16-17-38(30)35-21)29(41)20-23-12-13-27(39)24(32)18-23/h2-4,8-9,12-13,18,25-26,39H,5-7,10-11,14-17,19-20H2,1H3,(H,34,42)/t25-,26+/m1/s1
• InChIKey: LIKMBHXGQYQUAZ-FTJBHMTQSA-N
• XLogP: 3.59
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.13
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-benzyl-12-[2-(3-chloro-4-hydroxyphenyl)acetyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

The IUPAC name of (1S,4R)-4-benzyl-12-[2-(3-chloro-4-hydroxyphenyl)acetyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (CID 166620150) is (1S,4R)-4-benzyl-12-[2-(3-chloro-4-hydroxyphenyl)acetyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione.

What is the SMILES notation for (1S,4R)-4-benzyl-12-[2-(3-chloro-4-hydroxyphenyl)acetyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

The canonical SMILES for (1S,4R)-4-benzyl-12-[2-(3-chloro-4-hydroxyphenyl)acetyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is Cc1nc2n(n1)CCN(C(=O)Cc1ccc(O)c(Cl)c1)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1.

What is the InChIKey of (1S,4R)-4-benzyl-12-[2-(3-chloro-4-hydroxyphenyl)acetyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

The InChIKey is LIKMBHXGQYQUAZ-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H37ClN6O4/c1-21-33-30-25(19-22-8-3-2-4-9-22)34-31(42)26-10-5-6-15-37(26)28(40)11-7-14-36(16-17-38(30)35-21)29(41)20-23-12-13-27(39)24(32)18-23/h2-4,8-9,12-13,18,25-26,39H,5-7,10-11,14-17,19-20H2,1H3,(H,34,42)/t25-,26+/m1/s1.

What are the key properties of (1S,4R)-4-benzyl-12-[2-(3-chloro-4-hydroxyphenyl)acetyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione?

(1S,4R)-4-benzyl-12-[2-(3-chloro-4-hydroxyphenyl)acetyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione has a molecular weight of 593.13 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-4-benzyl-12-[2-(3-chloro-4-hydroxyphenyl)acetyl]-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is sourced from PubChem (CID 166620150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).