3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-N-ethyl-5-methyl-2-propylimidazole-4-carboxamide

C25H27BrN4O2 — CID 67903906

IUPAC3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-N-ethyl-5-methyl-2-propylimidazole-4-carboxamide
SMILESCCCc1nc(C)c(C(=O)NCC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1N
InChIInChI=1S/C25H27BrN4O2/c1-4-8-21-29-15(3)24(25(31)28-5-2)30(21)13-18-16-11-12-32-14-19(16)23(26)22(18)17-9-6-7-10-20(17)27/h6-7,9-12,14H,4-5,8,13,27H2,1-3H3,(H,28,31)
InChIKeyITBNBRPAXBMOEW-UHFFFAOYSA-N
MW495.42 g/mol
LogP5.65
Rot. Bonds7

About 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-N-ethyl-5-methyl-2-propylimidazole-4-carboxamide

3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-N-ethyl-5-methyl-2-propylimidazole-4-carboxamide (PubChem CID 67903906) has the molecular formula C25H27BrN4O2 and a molecular weight of 495.42 g/mol. Its IUPAC name is 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-N-ethyl-5-methyl-2-propylimidazole-4-carboxamide.

Molecular Properties

Compound Name3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-N-ethyl-5-methyl-2-propylimidazole-4-carboxamide
PubChem CID67903906
Molecular FormulaC25H27BrN4O2
Molecular Weight495.42 g/mol
Exact Mass494.13
IUPAC Name3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-N-ethyl-5-methyl-2-propylimidazole-4-carboxamide
SMILESCCCc1nc(C)c(C(=O)NCC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1N
InChIInChI=1S/C25H27BrN4O2/c1-4-8-21-29-15(3)24(25(31)28-5-2)30(21)13-18-16-11-12-32-14-19(16)23(26)22(18)17-9-6-7-10-20(17)27/h6-7,9-12,14H,4-5,8,13,27H2,1-3H3,(H,28,31)
InChIKeyITBNBRPAXBMOEW-UHFFFAOYSA-N
XLogP5.65
TPSA86.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-N-ethyl-5-methyl-2-propylimidazole-4-carboxamide?
The IUPAC name of 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-N-ethyl-5-methyl-2-propylimidazole-4-carboxamide (CID 67903906) is 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-N-ethyl-5-methyl-2-propylimidazole-4-carboxamide.
What is the SMILES notation for 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-N-ethyl-5-methyl-2-propylimidazole-4-carboxamide?
The canonical SMILES for 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-N-ethyl-5-methyl-2-propylimidazole-4-carboxamide is CCCc1nc(C)c(C(=O)NCC)n1Cc1c2ccocc-2c(Br)c1-c1ccccc1N.
What is the InChIKey of 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-N-ethyl-5-methyl-2-propylimidazole-4-carboxamide?
The InChIKey is ITBNBRPAXBMOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O2/c1-4-8-21-29-15(3)24(25(31)28-5-2)30(21)13-18-16-11-12-32-14-19(16)23(26)22(18)17-9-6-7-10-20(17)27/h6-7,9-12,14H,4-5,8,13,27H2,1-3H3,(H,28,31).
What are the key properties of 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-N-ethyl-5-methyl-2-propylimidazole-4-carboxamide?
3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-N-ethyl-5-methyl-2-propylimidazole-4-carboxamide has a molecular weight of 495.42 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-aminophenyl)-7-bromocyclopenta[c]pyran-5-yl]methyl]-N-ethyl-5-methyl-2-propylimidazole-4-carboxamide is sourced from PubChem (CID 67903906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).