(1S,4R)-4-benzyl-7-methyl-12-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione

C30H37N7O4 — CID 166613565

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

(1S,4R)-4-benzyl-7-methyl-12-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (PubChem CID 166613565) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is (1S,4R)-4-benzyl-7-methyl-12-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-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-7-methyl-12-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
• PubChem CID: 166613565
• Molecular Formula: C30H37N7O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: (1S,4R)-4-benzyl-7-methyl-12-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-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)c1ccc(C)[nH]c1=O)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1
• InChI: InChI=1S/C30H37N7O4/c1-20-13-14-23(28(39)31-20)30(41)35-15-8-12-26(38)36-16-7-6-11-25(36)29(40)33-24(19-22-9-4-3-5-10-22)27-32-21(2)34-37(27)18-17-35/h3-5,9-10,13-14,24-25H,6-8,11-12,15-19H2,1-2H3,(H,31,39)(H,33,40)/t24-,25+/m1/s1
• InChIKey: UBZWOJTUNOQLBF-RPBOFIJWSA-N
• XLogP: 2.30
• TPSA: 133.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-benzyl-7-methyl-12-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-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-7-methyl-12-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione (CID 166613565) is (1S,4R)-4-benzyl-7-methyl-12-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-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-7-methyl-12-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-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-7-methyl-12-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-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)c1ccc(C)[nH]c1=O)CCCC(=O)N1CCCC[C@H]1C(=O)N[C@@H]2Cc1ccccc1.

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

The InChIKey is UBZWOJTUNOQLBF-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-20-13-14-23(28(39)31-20)30(41)35-15-8-12-26(38)36-16-7-6-11-25(36)29(40)33-24(19-22-9-4-3-5-10-22)27-32-21(2)34-37(27)18-17-35/h3-5,9-10,13-14,24-25H,6-8,11-12,15-19H2,1-2H3,(H,31,39)(H,33,40)/t24-,25+/m1/s1.

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

(1S,4R)-4-benzyl-7-methyl-12-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione has a molecular weight of 559.67 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R)-4-benzyl-7-methyl-12-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione is sourced from PubChem (CID 166613565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).