1-[4-[7-methyl-6-(3-morpholin-4-ylphenyl)-2-(1H-pyrrol-3-yl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine

C34H37N5O — CID 137094657

About 1-[4-[7-methyl-6-(3-morpholin-4-ylphenyl)-2-(1H-pyrrol-3-yl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine

1-[4-[7-methyl-6-(3-morpholin-4-ylphenyl)-2-(1H-pyrrol-3-yl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine (PubChem CID 137094657) has the molecular formula C34H37N5O and a molecular weight of 531.70 g/mol. Its IUPAC name is 1-[4-[7-methyl-6-(3-morpholin-4-ylphenyl)-2-(1H-pyrrol-3-yl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine.

Molecular Properties

• Compound Name: 1-[4-[7-methyl-6-(3-morpholin-4-ylphenyl)-2-(1H-pyrrol-3-yl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine
• PubChem CID: 137094657
• Molecular Formula: C34H37N5O
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.30
• IUPAC Name: 1-[4-[7-methyl-6-(3-morpholin-4-ylphenyl)-2-(1H-pyrrol-3-yl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine
• SMILES: CC1CC=c2c(nc(-c3cc[nH]c3)n2-c2ccc(C3(N)CCC3)cc2)=CC=C1c1cccc(N2CCOCC2)c1
• InChI: InChI=1S/C34H37N5O/c1-24-6-13-32-31(12-11-30(24)25-4-2-5-29(22-25)38-18-20-40-21-19-38)37-33(26-14-17-36-23-26)39(32)28-9-7-27(8-10-28)34(35)15-3-16-34/h2,4-5,7-14,17,22-24,36H,3,6,15-16,18-21,35H2,1H3
• InChIKey: AOPMAOLKUMVMJC-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 72.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-methyl-6-(3-morpholin-4-ylphenyl)-2-(1H-pyrrol-3-yl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine?

The IUPAC name of 1-[4-[7-methyl-6-(3-morpholin-4-ylphenyl)-2-(1H-pyrrol-3-yl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine (CID 137094657) is 1-[4-[7-methyl-6-(3-morpholin-4-ylphenyl)-2-(1H-pyrrol-3-yl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine.

What is the SMILES notation for 1-[4-[7-methyl-6-(3-morpholin-4-ylphenyl)-2-(1H-pyrrol-3-yl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine?

The canonical SMILES for 1-[4-[7-methyl-6-(3-morpholin-4-ylphenyl)-2-(1H-pyrrol-3-yl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine is CC1CC=c2c(nc(-c3cc[nH]c3)n2-c2ccc(C3(N)CCC3)cc2)=CC=C1c1cccc(N2CCOCC2)c1.

What is the InChIKey of 1-[4-[7-methyl-6-(3-morpholin-4-ylphenyl)-2-(1H-pyrrol-3-yl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine?

The InChIKey is AOPMAOLKUMVMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O/c1-24-6-13-32-31(12-11-30(24)25-4-2-5-29(22-25)38-18-20-40-21-19-38)37-33(26-14-17-36-23-26)39(32)28-9-7-27(8-10-28)34(35)15-3-16-34/h2,4-5,7-14,17,22-24,36H,3,6,15-16,18-21,35H2,1H3.

What are the key properties of 1-[4-[7-methyl-6-(3-morpholin-4-ylphenyl)-2-(1H-pyrrol-3-yl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine?

1-[4-[7-methyl-6-(3-morpholin-4-ylphenyl)-2-(1H-pyrrol-3-yl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine has a molecular weight of 531.70 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-methyl-6-(3-morpholin-4-ylphenyl)-2-(1H-pyrrol-3-yl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine is sourced from PubChem (CID 137094657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).