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

C29H32ClN5O4 — CID 172651965

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

(5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one (PubChem CID 172651965) has the molecular formula C29H32ClN5O4 and a molecular weight of 550.06 g/mol. Its IUPAC name is (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]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-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one
• PubChem CID: 172651965
• Molecular Formula: C29H32ClN5O4
• Molecular Weight: 550.06 g/mol
• Exact Mass: 549.21
• IUPAC Name: (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one
• SMILES: COc1ccc(N2C(=O)CC[C@H]2c2nc(-c3ccc4onc(C)c4c3)cn2C[C@H](C)N2CCOCC2)cc1Cl
• InChI: InChI=1S/C29H32ClN5O4/c1-18(33-10-12-38-13-11-33)16-34-17-24(20-4-7-26-22(14-20)19(2)32-39-26)31-29(34)25-6-9-28(36)35(25)21-5-8-27(37-3)23(30)15-21/h4-5,7-8,14-15,17-18,25H,6,9-13,16H2,1-3H3/t18-,25-/m0/s1
• InChIKey: KUECYLYQFQZBBX-BVZFJXPGSA-N
• XLogP: 5.25
• TPSA: 85.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.06
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(2S)-2-morpholin-4-ylpropyl]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-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one (CID 172651965) is (5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]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-[(2S)-2-morpholin-4-ylpropyl]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-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one is COc1ccc(N2C(=O)CC[C@H]2c2nc(-c3ccc4onc(C)c4c3)cn2C[C@H](C)N2CCOCC2)cc1Cl.

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

The InChIKey is KUECYLYQFQZBBX-BVZFJXPGSA-N. The full InChI is InChI=1S/C29H32ClN5O4/c1-18(33-10-12-38-13-11-33)16-34-17-24(20-4-7-26-22(14-20)19(2)32-39-26)31-29(34)25-6-9-28(36)35(25)21-5-8-27(37-3)23(30)15-21/h4-5,7-8,14-15,17-18,25H,6,9-13,16H2,1-3H3/t18-,25-/m0/s1.

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

(5S)-1-(3-chloro-4-methoxyphenyl)-5-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one has a molecular weight of 550.06 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-[(2S)-2-morpholin-4-ylpropyl]imidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 172651965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).