3-methyl-1-[2-[5-[4-[6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one

C42H50N6O2 — CID 66982085

About 3-methyl-1-[2-[5-[4-[6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one

3-methyl-1-[2-[5-[4-[6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one (PubChem CID 66982085) has the molecular formula C42H50N6O2 and a molecular weight of 670.90 g/mol. Its IUPAC name is 3-methyl-1-[2-[5-[4-[6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 3-methyl-1-[2-[5-[4-[6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
• PubChem CID: 66982085
• Molecular Formula: C42H50N6O2
• Molecular Weight: 670.90 g/mol
• Exact Mass: 670.40
• IUPAC Name: 3-methyl-1-[2-[5-[4-[6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
• SMILES: CCC(C)CC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)CC(C)CC)[nH]5)ccc4c3)cc2)[nH]1
• InChI: InChI=1S/C42H50N6O2/c1-5-27(3)21-39(49)47-19-7-9-37(47)41-43-25-35(45-41)30-13-11-29(12-14-30)31-15-16-33-24-34(18-17-32(33)23-31)36-26-44-42(46-36)38-10-8-20-48(38)40(50)22-28(4)6-2/h11-18,23-28,37-38H,5-10,19-22H2,1-4H3,(H,43,45)(H,44,46)
• InChIKey: QETIXDKJCWQHQW-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.90
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-[5-[4-[6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one?

The IUPAC name of 3-methyl-1-[2-[5-[4-[6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one (CID 66982085) is 3-methyl-1-[2-[5-[4-[6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one.

What is the SMILES notation for 3-methyl-1-[2-[5-[4-[6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one?

The canonical SMILES for 3-methyl-1-[2-[5-[4-[6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one is CCC(C)CC(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc(C6CCCN6C(=O)CC(C)CC)[nH]5)ccc4c3)cc2)[nH]1.

What is the InChIKey of 3-methyl-1-[2-[5-[4-[6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one?

The InChIKey is QETIXDKJCWQHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N6O2/c1-5-27(3)21-39(49)47-19-7-9-37(47)41-43-25-35(45-41)30-13-11-29(12-14-30)31-15-16-33-24-34(18-17-32(33)23-31)36-26-44-42(46-36)38-10-8-20-48(38)40(50)22-28(4)6-2/h11-18,23-28,37-38H,5-10,19-22H2,1-4H3,(H,43,45)(H,44,46).

What are the key properties of 3-methyl-1-[2-[5-[4-[6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one?

3-methyl-1-[2-[5-[4-[6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one has a molecular weight of 670.90 g/mol, XLogP of 9.49, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[2-[5-[4-[6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one is sourced from PubChem (CID 66982085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).