[4-[2-[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid

C30H26ClN5O5 — CID 126568044

About [4-[2-[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid

[4-[2-[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid (PubChem CID 126568044) has the molecular formula C30H26ClN5O5 and a molecular weight of 572.02 g/mol. Its IUPAC name is [4-[2-[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[2-[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid
• PubChem CID: 126568044
• Molecular Formula: C30H26ClN5O5
• Molecular Weight: 572.02 g/mol
• Exact Mass: 571.16
• IUPAC Name: [4-[2-[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid
• SMILES: O=C(O)Nc1ccc(-c2cnc(C(Cc3ccccc3)C(=O)N3CCC4(C3)OC(=O)Nc3ccc(Cl)cc34)[nH]2)cc1
• InChI: InChI=1S/C30H26ClN5O5/c31-20-8-11-24-23(15-20)30(41-29(40)35-24)12-13-36(17-30)27(37)22(14-18-4-2-1-3-5-18)26-32-16-25(34-26)19-6-9-21(10-7-19)33-28(38)39/h1-11,15-16,22,33H,12-14,17H2,(H,32,34)(H,35,40)(H,38,39)
• InChIKey: MRDQDOZUFYRESG-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 136.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.02
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[2-[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid?

The IUPAC name of [4-[2-[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid (CID 126568044) is [4-[2-[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid.

What is the SMILES notation for [4-[2-[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid?

The canonical SMILES for [4-[2-[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid is O=C(O)Nc1ccc(-c2cnc(C(Cc3ccccc3)C(=O)N3CCC4(C3)OC(=O)Nc3ccc(Cl)cc34)[nH]2)cc1.

What is the InChIKey of [4-[2-[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid?

The InChIKey is MRDQDOZUFYRESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O5/c31-20-8-11-24-23(15-20)30(41-29(40)35-24)12-13-36(17-30)27(37)22(14-18-4-2-1-3-5-18)26-32-16-25(34-26)19-6-9-21(10-7-19)33-28(38)39/h1-11,15-16,22,33H,12-14,17H2,(H,32,34)(H,35,40)(H,38,39).

What are the key properties of [4-[2-[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid?

[4-[2-[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid has a molecular weight of 572.02 g/mol, XLogP of 5.84, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[1-(6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl)-1-oxo-3-phenylpropan-2-yl]-1H-imidazol-5-yl]phenyl]carbamic acid is sourced from PubChem (CID 126568044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).