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

C36H37ClN4O — CID 123974691

IUPAC1-[4-[2-(2-chlorophenyl)-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine
SMILESCC1CC=c2c(nc(-c3ccccc3Cl)n2-c2ccc(C3(N)CCC3)cc2)=CC=C1c1cccc(N2CCOCC2)c1
InChIInChI=1S/C36H37ClN4O/c1-25-10-17-34-33(16-15-30(25)26-6-4-7-29(24-26)40-20-22-42-23-21-40)39-35(31-8-2-3-9-32(31)37)41(34)28-13-11-27(12-14-28)36(38)18-5-19-36/h2-4,6-9,11-17,24-25H,5,10,18-23,38H2,1H3
InChIKeyAAKQEDVCEGWHMR-UHFFFAOYSA-N
MW577.17 g/mol
LogP6.05
Rot. Bonds5

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

1-[4-[2-(2-chlorophenyl)-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine (PubChem CID 123974691) has the molecular formula C36H37ClN4O and a molecular weight of 577.17 g/mol. Its IUPAC name is 1-[4-[2-(2-chlorophenyl)-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-[2-(2-chlorophenyl)-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine
PubChem CID123974691
Molecular FormulaC36H37ClN4O
Molecular Weight577.17 g/mol
Exact Mass576.27
IUPAC Name1-[4-[2-(2-chlorophenyl)-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine
SMILESCC1CC=c2c(nc(-c3ccccc3Cl)n2-c2ccc(C3(N)CCC3)cc2)=CC=C1c1cccc(N2CCOCC2)c1
InChIInChI=1S/C36H37ClN4O/c1-25-10-17-34-33(16-15-30(25)26-6-4-7-29(24-26)40-20-22-42-23-21-40)39-35(31-8-2-3-9-32(31)37)41(34)28-13-11-27(12-14-28)36(38)18-5-19-36/h2-4,6-9,11-17,24-25H,5,10,18-23,38H2,1H3
InChIKeyAAKQEDVCEGWHMR-UHFFFAOYSA-N
XLogP6.05
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.17
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-chlorophenyl)-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-[2-(2-chlorophenyl)-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine (CID 123974691) is 1-[4-[2-(2-chlorophenyl)-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-[2-(2-chlorophenyl)-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-[2-(2-chlorophenyl)-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine is CC1CC=c2c(nc(-c3ccccc3Cl)n2-c2ccc(C3(N)CCC3)cc2)=CC=C1c1cccc(N2CCOCC2)c1.
What is the InChIKey of 1-[4-[2-(2-chlorophenyl)-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine?
The InChIKey is AAKQEDVCEGWHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN4O/c1-25-10-17-34-33(16-15-30(25)26-6-4-7-29(24-26)40-20-22-42-23-21-40)39-35(31-8-2-3-9-32(31)37)41(34)28-13-11-27(12-14-28)36(38)18-5-19-36/h2-4,6-9,11-17,24-25H,5,10,18-23,38H2,1H3.
What are the key properties of 1-[4-[2-(2-chlorophenyl)-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine?
1-[4-[2-(2-chlorophenyl)-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine has a molecular weight of 577.17 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-chlorophenyl)-7-methyl-6-(3-morpholin-4-ylphenyl)-7,8-dihydrocycloocta[d]imidazol-1-yl]phenyl]cyclobutan-1-amine is sourced from PubChem (CID 123974691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).