2-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-N-(2-hydroxyethyl)-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazine-9-carboxamide

C30H30N4O4 — CID 86766570

About 2-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-N-(2-hydroxyethyl)-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazine-9-carboxamide

2-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-N-(2-hydroxyethyl)-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazine-9-carboxamide (PubChem CID 86766570) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-N-(2-hydroxyethyl)-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazine-9-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-N-(2-hydroxyethyl)-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazine-9-carboxamide
• PubChem CID: 86766570
• Molecular Formula: C30H30N4O4
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.23
• IUPAC Name: 2-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-N-(2-hydroxyethyl)-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazine-9-carboxamide
• SMILES: CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccc(C(=O)NCCO)cc3-4)cc2)C1
• InChI: InChI=1S/C30H30N4O4/c1-29(37)16-30(31,17-29)22-10-7-19(8-11-22)25-26(20-5-3-2-4-6-20)34-18-38-24-12-9-21(28(36)32-13-14-35)15-23(24)27(34)33-25/h2-12,15,35,37H,13-14,16-18,31H2,1H3,(H,32,36)
• InChIKey: DSGJESMBJIIZPG-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 122.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-N-(2-hydroxyethyl)-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazine-9-carboxamide?

The IUPAC name of 2-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-N-(2-hydroxyethyl)-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazine-9-carboxamide (CID 86766570) is 2-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-N-(2-hydroxyethyl)-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazine-9-carboxamide.

What is the SMILES notation for 2-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-N-(2-hydroxyethyl)-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazine-9-carboxamide?

The canonical SMILES for 2-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-N-(2-hydroxyethyl)-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazine-9-carboxamide is CC1(O)CC(N)(c2ccc(-c3nc4n(c3-c3ccccc3)COc3ccc(C(=O)NCCO)cc3-4)cc2)C1.

What is the InChIKey of 2-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-N-(2-hydroxyethyl)-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazine-9-carboxamide?

The InChIKey is DSGJESMBJIIZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-29(37)16-30(31,17-29)22-10-7-19(8-11-22)25-26(20-5-3-2-4-6-20)34-18-38-24-12-9-21(28(36)32-13-14-35)15-23(24)27(34)33-25/h2-12,15,35,37H,13-14,16-18,31H2,1H3,(H,32,36).

What are the key properties of 2-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-N-(2-hydroxyethyl)-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazine-9-carboxamide?

2-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-N-(2-hydroxyethyl)-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazine-9-carboxamide has a molecular weight of 510.59 g/mol, XLogP of 3.65, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-N-(2-hydroxyethyl)-3-phenyl-5H-imidazo[1,2-c][1,3]benzoxazine-9-carboxamide is sourced from PubChem (CID 86766570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).