(5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-2-ylmethyl)imidazol-2-yl]pyrrolidin-2-one

C27H27ClN4O4 — CID 172651925

About (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-2-ylmethyl)imidazol-2-yl]pyrrolidin-2-one

(5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-2-ylmethyl)imidazol-2-yl]pyrrolidin-2-one (PubChem CID 172651925) has the molecular formula C27H27ClN4O4 and a molecular weight of 506.99 g/mol. Its IUPAC name is (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-2-ylmethyl)imidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-2-ylmethyl)imidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 172651925
• Molecular Formula: C27H27ClN4O4
• Molecular Weight: 506.99 g/mol
• Exact Mass: 506.17
• IUPAC Name: (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-2-ylmethyl)imidazol-2-yl]pyrrolidin-2-one
• SMILES: COc1ccc(N2C(=O)CC[C@H]2c2nc(-c3ccc4onc(C)c4c3)cn2CC2CCCO2)cc1Cl
• InChI: InChI=1S/C27H27ClN4O4/c1-16-20-12-17(5-8-24(20)36-30-16)22-15-31(14-19-4-3-11-35-19)27(29-22)23-7-10-26(33)32(23)18-6-9-25(34-2)21(28)13-18/h5-6,8-9,12-13,15,19,23H,3-4,7,10-11,14H2,1-2H3/t19?,23-/m0/s1
• InChIKey: ZEUABTKZKVYVPV-BVHINDKJSA-N
• XLogP: 5.71
• TPSA: 82.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.99
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-2-ylmethyl)imidazol-2-yl]pyrrolidin-2-one?

The IUPAC name of (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-2-ylmethyl)imidazol-2-yl]pyrrolidin-2-one (CID 172651925) is (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-2-ylmethyl)imidazol-2-yl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-2-ylmethyl)imidazol-2-yl]pyrrolidin-2-one?

The canonical SMILES for (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-2-ylmethyl)imidazol-2-yl]pyrrolidin-2-one is COc1ccc(N2C(=O)CC[C@H]2c2nc(-c3ccc4onc(C)c4c3)cn2CC2CCCO2)cc1Cl.

What is the InChIKey of (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-2-ylmethyl)imidazol-2-yl]pyrrolidin-2-one?

The InChIKey is ZEUABTKZKVYVPV-BVHINDKJSA-N. The full InChI is InChI=1S/C27H27ClN4O4/c1-16-20-12-17(5-8-24(20)36-30-16)22-15-31(14-19-4-3-11-35-19)27(29-22)23-7-10-26(33)32(23)18-6-9-25(34-2)21(28)13-18/h5-6,8-9,12-13,15,19,23H,3-4,7,10-11,14H2,1-2H3/t19?,23-/m0/s1.

What are the key properties of (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-2-ylmethyl)imidazol-2-yl]pyrrolidin-2-one?

(5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-2-ylmethyl)imidazol-2-yl]pyrrolidin-2-one has a molecular weight of 506.99 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-(oxolan-2-ylmethyl)imidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 172651925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).