3-amino-8-[2-(3-amino-9,9-dimethyl-4-oxo-4-propan-2-ylphosphinolino[3,2-b]furan-2-yl)propyl]-2,4-di(propan-2-yl)furo[3,2-b]quinolin-9-one

C36H44N3O4P — CID 155297438

About 3-amino-8-[2-(3-amino-9,9-dimethyl-4-oxo-4-propan-2-ylphosphinolino[3,2-b]furan-2-yl)propyl]-2,4-di(propan-2-yl)furo[3,2-b]quinolin-9-one

3-amino-8-[2-(3-amino-9,9-dimethyl-4-oxo-4-propan-2-ylphosphinolino[3,2-b]furan-2-yl)propyl]-2,4-di(propan-2-yl)furo[3,2-b]quinolin-9-one (PubChem CID 155297438) has the molecular formula C36H44N3O4P and a molecular weight of 613.74 g/mol. Its IUPAC name is 3-amino-8-[2-(3-amino-9,9-dimethyl-4-oxo-4-propan-2-ylphosphinolino[3,2-b]furan-2-yl)propyl]-2,4-di(propan-2-yl)furo[3,2-b]quinolin-9-one.

Molecular Properties

• Compound Name: 3-amino-8-[2-(3-amino-9,9-dimethyl-4-oxo-4-propan-2-ylphosphinolino[3,2-b]furan-2-yl)propyl]-2,4-di(propan-2-yl)furo[3,2-b]quinolin-9-one
• PubChem CID: 155297438
• Molecular Formula: C36H44N3O4P
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.31
• IUPAC Name: 3-amino-8-[2-(3-amino-9,9-dimethyl-4-oxo-4-propan-2-ylphosphinolino[3,2-b]furan-2-yl)propyl]-2,4-di(propan-2-yl)furo[3,2-b]quinolin-9-one
• SMILES: CC(C)c1oc2c(=O)c3c(CC(C)c4oc5c(c4N)P(=O)(C(C)C)c4ccccc4C5(C)C)cccc3n(C(C)C)c2c1N
• InChI: InChI=1S/C36H44N3O4P/c1-18(2)31-27(37)29-33(42-31)30(40)26-22(13-12-15-24(26)39(29)19(3)4)17-21(7)32-28(38)34-35(43-32)36(8,9)23-14-10-11-16-25(23)44(34,41)20(5)6/h10-16,18-21H,17,37-38H2,1-9H3
• InChIKey: NRHJBRVEMITIAO-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 117.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-8-[2-(3-amino-9,9-dimethyl-4-oxo-4-propan-2-ylphosphinolino[3,2-b]furan-2-yl)propyl]-2,4-di(propan-2-yl)furo[3,2-b]quinolin-9-one?

The IUPAC name of 3-amino-8-[2-(3-amino-9,9-dimethyl-4-oxo-4-propan-2-ylphosphinolino[3,2-b]furan-2-yl)propyl]-2,4-di(propan-2-yl)furo[3,2-b]quinolin-9-one (CID 155297438) is 3-amino-8-[2-(3-amino-9,9-dimethyl-4-oxo-4-propan-2-ylphosphinolino[3,2-b]furan-2-yl)propyl]-2,4-di(propan-2-yl)furo[3,2-b]quinolin-9-one.

What is the SMILES notation for 3-amino-8-[2-(3-amino-9,9-dimethyl-4-oxo-4-propan-2-ylphosphinolino[3,2-b]furan-2-yl)propyl]-2,4-di(propan-2-yl)furo[3,2-b]quinolin-9-one?

The canonical SMILES for 3-amino-8-[2-(3-amino-9,9-dimethyl-4-oxo-4-propan-2-ylphosphinolino[3,2-b]furan-2-yl)propyl]-2,4-di(propan-2-yl)furo[3,2-b]quinolin-9-one is CC(C)c1oc2c(=O)c3c(CC(C)c4oc5c(c4N)P(=O)(C(C)C)c4ccccc4C5(C)C)cccc3n(C(C)C)c2c1N.

What is the InChIKey of 3-amino-8-[2-(3-amino-9,9-dimethyl-4-oxo-4-propan-2-ylphosphinolino[3,2-b]furan-2-yl)propyl]-2,4-di(propan-2-yl)furo[3,2-b]quinolin-9-one?

The InChIKey is NRHJBRVEMITIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N3O4P/c1-18(2)31-27(37)29-33(42-31)30(40)26-22(13-12-15-24(26)39(29)19(3)4)17-21(7)32-28(38)34-35(43-32)36(8,9)23-14-10-11-16-25(23)44(34,41)20(5)6/h10-16,18-21H,17,37-38H2,1-9H3.

What are the key properties of 3-amino-8-[2-(3-amino-9,9-dimethyl-4-oxo-4-propan-2-ylphosphinolino[3,2-b]furan-2-yl)propyl]-2,4-di(propan-2-yl)furo[3,2-b]quinolin-9-one?

3-amino-8-[2-(3-amino-9,9-dimethyl-4-oxo-4-propan-2-ylphosphinolino[3,2-b]furan-2-yl)propyl]-2,4-di(propan-2-yl)furo[3,2-b]quinolin-9-one has a molecular weight of 613.74 g/mol, XLogP of 7.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-8-[2-(3-amino-9,9-dimethyl-4-oxo-4-propan-2-ylphosphinolino[3,2-b]furan-2-yl)propyl]-2,4-di(propan-2-yl)furo[3,2-b]quinolin-9-one is sourced from PubChem (CID 155297438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).