methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate

C25H21BrClN7O4 — CID 67907767

About methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate

methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate (PubChem CID 67907767) has the molecular formula C25H21BrClN7O4 and a molecular weight of 598.85 g/mol. Its IUPAC name is methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate
• PubChem CID: 67907767
• Molecular Formula: C25H21BrClN7O4
• Molecular Weight: 598.85 g/mol
• Exact Mass: 597.05
• IUPAC Name: methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate
• SMILES: CCc1nc(Cl)c(C(=O)NCC(=O)OC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nn[nH]n1
• InChI: InChI=1S/C25H21BrClN7O4/c1-3-18-29-23(27)22(25(36)28-10-19(35)37-2)34(18)11-16-13-8-9-38-12-17(13)21(26)20(16)14-6-4-5-7-15(14)24-30-32-33-31-24/h4-9,12H,3,10-11H2,1-2H3,(H,28,36)(H,30,31,32,33)
• InChIKey: HNCLYQFWJKFDDF-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 140.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.85
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate?

The IUPAC name of methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate (CID 67907767) is methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate.

What is the SMILES notation for methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate?

The canonical SMILES for methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate is CCc1nc(Cl)c(C(=O)NCC(=O)OC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1-c1nn[nH]n1.

What is the InChIKey of methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate?

The InChIKey is HNCLYQFWJKFDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrClN7O4/c1-3-18-29-23(27)22(25(36)28-10-19(35)37-2)34(18)11-16-13-8-9-38-12-17(13)21(26)20(16)14-6-4-5-7-15(14)24-30-32-33-31-24/h4-9,12H,3,10-11H2,1-2H3,(H,28,36)(H,30,31,32,33).

What are the key properties of methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate?

methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate has a molecular weight of 598.85 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 67907767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).