6-[4-(7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione

C24H28N6O4 — CID 50825591

About 6-[4-(7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione

6-[4-(7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 50825591) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is 6-[4-(7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-[4-(7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 50825591
• Molecular Formula: C24H28N6O4
• Molecular Weight: 464.53 g/mol
• Exact Mass: 464.22
• IUPAC Name: 6-[4-(7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)N1CCCN(c2cc(=O)n(C)c(=O)n2C)CC1
• InChI: InChI=1S/C24H28N6O4/c1-27-19(14-20(31)28(2)24(27)33)29-9-4-10-30(12-11-29)23(32)22-18-7-5-15-13-16(34-3)6-8-17(15)21(18)25-26-22/h6,8,13-14H,4-5,7,9-12H2,1-3H3,(H,25,26)
• InChIKey: MYSKZFMNISPLPS-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 105.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.53
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-(7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione?

The IUPAC name of 6-[4-(7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione (CID 50825591) is 6-[4-(7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 6-[4-(7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 6-[4-(7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione is COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)N1CCCN(c2cc(=O)n(C)c(=O)n2C)CC1.

What is the InChIKey of 6-[4-(7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione?

The InChIKey is MYSKZFMNISPLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c1-27-19(14-20(31)28(2)24(27)33)29-9-4-10-30(12-11-29)23(32)22-18-7-5-15-13-16(34-3)6-8-17(15)21(18)25-26-22/h6,8,13-14H,4-5,7,9-12H2,1-3H3,(H,25,26).

What are the key properties of 6-[4-(7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione?

6-[4-(7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 464.53 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(7-methoxy-4,5-dihydro-2H-benzo[g]indazole-3-carbonyl)-1,4-diazepan-1-yl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 50825591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).