methyl N-[6,10-dioxo-4-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]carbamate

C26H34BN5O6 — CID 123449295

About methyl N-[6,10-dioxo-4-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]carbamate

methyl N-[6,10-dioxo-4-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]carbamate (PubChem CID 123449295) has the molecular formula C26H34BN5O6 and a molecular weight of 523.40 g/mol. Its IUPAC name is methyl N-[6,10-dioxo-4-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[6,10-dioxo-4-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]carbamate
• PubChem CID: 123449295
• Molecular Formula: C26H34BN5O6
• Molecular Weight: 523.40 g/mol
• Exact Mass: 523.26
• IUPAC Name: methyl N-[6,10-dioxo-4-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]carbamate
• SMILES: COC(=O)NC1CCC(=O)N2CCCC(c3ncc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)[nH]3)N2C1=O
• InChI: InChI=1S/C26H34BN5O6/c1-25(2)26(3,4)38-27(37-25)17-10-8-16(9-11-17)19-15-28-22(29-19)20-7-6-14-31-21(33)13-12-18(23(34)32(20)31)30-24(35)36-5/h8-11,15,18,20H,6-7,12-14H2,1-5H3,(H,28,29)(H,30,35)
• InChIKey: DKCJQCVWUJWUKX-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 126.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.40
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[6,10-dioxo-4-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]carbamate?

The IUPAC name of methyl N-[6,10-dioxo-4-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]carbamate (CID 123449295) is methyl N-[6,10-dioxo-4-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]carbamate.

What is the SMILES notation for methyl N-[6,10-dioxo-4-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]carbamate?

The canonical SMILES for methyl N-[6,10-dioxo-4-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]carbamate is COC(=O)NC1CCC(=O)N2CCCC(c3ncc(-c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)[nH]3)N2C1=O.

What is the InChIKey of methyl N-[6,10-dioxo-4-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]carbamate?

The InChIKey is DKCJQCVWUJWUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BN5O6/c1-25(2)26(3,4)38-27(37-25)17-10-8-16(9-11-17)19-15-28-22(29-19)20-7-6-14-31-21(33)13-12-18(23(34)32(20)31)30-24(35)36-5/h8-11,15,18,20H,6-7,12-14H2,1-5H3,(H,28,29)(H,30,35).

What are the key properties of methyl N-[6,10-dioxo-4-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]carbamate?

methyl N-[6,10-dioxo-4-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]carbamate has a molecular weight of 523.40 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[6,10-dioxo-4-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepin-7-yl]carbamate is sourced from PubChem (CID 123449295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).