1-[4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]pentan-1-one

C30H33N5O2 — CID 66839271

About 1-[4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]pentan-1-one

1-[4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]pentan-1-one (PubChem CID 66839271) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 1-[4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]pentan-1-one.

Molecular Properties

• Compound Name: 1-[4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]pentan-1-one
• PubChem CID: 66839271
• Molecular Formula: C30H33N5O2
• Molecular Weight: 495.63 g/mol
• Exact Mass: 495.26
• IUPAC Name: 1-[4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]pentan-1-one
• SMILES: CCCCC(=O)c1ccc(C2CCCn3nc(C=Cc4ccc(-n5cnc(C)c5)c(OC)c4)nc32)cc1
• InChI: InChI=1S/C30H33N5O2/c1-4-5-8-27(36)24-13-11-23(12-14-24)25-7-6-17-35-30(25)32-29(33-35)16-10-22-9-15-26(28(18-22)37-3)34-19-21(2)31-20-34/h9-16,18-20,25H,4-8,17H2,1-3H3
• InChIKey: AQJJJYCDPFVHFM-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 74.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.63
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]pentan-1-one?

The IUPAC name of 1-[4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]pentan-1-one (CID 66839271) is 1-[4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]pentan-1-one.

What is the SMILES notation for 1-[4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]pentan-1-one?

The canonical SMILES for 1-[4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]pentan-1-one is CCCCC(=O)c1ccc(C2CCCn3nc(C=Cc4ccc(-n5cnc(C)c5)c(OC)c4)nc32)cc1.

What is the InChIKey of 1-[4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]pentan-1-one?

The InChIKey is AQJJJYCDPFVHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2/c1-4-5-8-27(36)24-13-11-23(12-14-24)25-7-6-17-35-30(25)32-29(33-35)16-10-22-9-15-26(28(18-22)37-3)34-19-21(2)31-20-34/h9-16,18-20,25H,4-8,17H2,1-3H3.

What are the key properties of 1-[4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]pentan-1-one?

1-[4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]pentan-1-one has a molecular weight of 495.63 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]pentan-1-one is sourced from PubChem (CID 66839271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).