1-(3-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one

C29H31ClN4O4 — CID 154948498

About 1-(3-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one

1-(3-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 154948498) has the molecular formula C29H31ClN4O4 and a molecular weight of 535.04 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 154948498
• Molecular Formula: C29H31ClN4O4
• Molecular Weight: 535.04 g/mol
• Exact Mass: 534.20
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one
• SMILES: COc1ccc(N2C(=O)CCC2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@@H]2CC[C@@H](OC)C2)cc1Cl
• InChI: InChI=1S/C29H31ClN4O4/c1-16-28(17(2)38-32-16)18-5-9-24-23(13-18)31-29(34(24)19-6-8-21(14-19)36-3)25-10-12-27(35)33(25)20-7-11-26(37-4)22(30)15-20/h5,7,9,11,13,15,19,21,25H,6,8,10,12,14H2,1-4H3/t19-,21-,25?/m1/s1
• InChIKey: NPJMRVQDHQFMBK-DUAOYYFSSA-N
• XLogP: 6.58
• TPSA: 82.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.04
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 154948498) is 1-(3-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one is COc1ccc(N2C(=O)CCC2c2nc3cc(-c4c(C)noc4C)ccc3n2[C@@H]2CC[C@@H](OC)C2)cc1Cl.

What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one?

The InChIKey is NPJMRVQDHQFMBK-DUAOYYFSSA-N. The full InChI is InChI=1S/C29H31ClN4O4/c1-16-28(17(2)38-32-16)18-5-9-24-23(13-18)31-29(34(24)19-6-8-21(14-19)36-3)25-10-12-27(35)33(25)20-7-11-26(37-4)22(30)15-20/h5,7,9,11,13,15,19,21,25H,6,8,10,12,14H2,1-4H3/t19-,21-,25?/m1/s1.

What are the key properties of 1-(3-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one?

1-(3-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 535.04 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methoxyphenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R,3R)-3-methoxycyclopentyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 154948498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).