N-[1-(2-methylcycloocta-1,5,7-trien-1-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide

C36H33N5O — CID 163613287

About N-[1-(2-methylcycloocta-1,5,7-trien-1-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide

N-[1-(2-methylcycloocta-1,5,7-trien-1-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide (PubChem CID 163613287) has the molecular formula C36H33N5O and a molecular weight of 551.69 g/mol. Its IUPAC name is N-[1-(2-methylcycloocta-1,5,7-trien-1-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-(2-methylcycloocta-1,5,7-trien-1-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
• PubChem CID: 163613287
• Molecular Formula: C36H33N5O
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.27
• IUPAC Name: N-[1-(2-methylcycloocta-1,5,7-trien-1-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
• SMILES: CC1=C(C(C)NC(=O)c2ccc(-c3cnc4ncc(C5(c6ccc7ncccc7c6)CC5)n4c3)cc2)C=CC=CCC1
• InChI: InChI=1S/C36H33N5O/c1-24-8-5-3-4-6-10-31(24)25(2)40-34(42)27-13-11-26(12-14-27)29-21-38-35-39-22-33(41(35)23-29)36(17-18-36)30-15-16-32-28(20-30)9-7-19-37-32/h3-4,6-7,9-16,19-23,25H,5,8,17-18H2,1-2H3,(H,40,42)
• InChIKey: HHUKWSDNYLEUML-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 72.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methylcycloocta-1,5,7-trien-1-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?

The IUPAC name of N-[1-(2-methylcycloocta-1,5,7-trien-1-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide (CID 163613287) is N-[1-(2-methylcycloocta-1,5,7-trien-1-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide.

What is the SMILES notation for N-[1-(2-methylcycloocta-1,5,7-trien-1-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?

The canonical SMILES for N-[1-(2-methylcycloocta-1,5,7-trien-1-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide is CC1=C(C(C)NC(=O)c2ccc(-c3cnc4ncc(C5(c6ccc7ncccc7c6)CC5)n4c3)cc2)C=CC=CCC1.

What is the InChIKey of N-[1-(2-methylcycloocta-1,5,7-trien-1-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?

The InChIKey is HHUKWSDNYLEUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O/c1-24-8-5-3-4-6-10-31(24)25(2)40-34(42)27-13-11-26(12-14-27)29-21-38-35-39-22-33(41(35)23-29)36(17-18-36)30-15-16-32-28(20-30)9-7-19-37-32/h3-4,6-7,9-16,19-23,25H,5,8,17-18H2,1-2H3,(H,40,42).

What are the key properties of N-[1-(2-methylcycloocta-1,5,7-trien-1-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?

N-[1-(2-methylcycloocta-1,5,7-trien-1-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide has a molecular weight of 551.69 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-methylcycloocta-1,5,7-trien-1-yl)ethyl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 163613287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).