1-(7-amino-5-hydroxy-3-nitroso-7-oxoheptyl)-4-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-2-propan-2-ylpyrrole-3-carboxamide

C33H39FN4O4 — CID 143764315

About 1-(7-amino-5-hydroxy-3-nitroso-7-oxoheptyl)-4-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-2-propan-2-ylpyrrole-3-carboxamide

1-(7-amino-5-hydroxy-3-nitroso-7-oxoheptyl)-4-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-2-propan-2-ylpyrrole-3-carboxamide (PubChem CID 143764315) has the molecular formula C33H39FN4O4 and a molecular weight of 574.70 g/mol. Its IUPAC name is 1-(7-amino-5-hydroxy-3-nitroso-7-oxoheptyl)-4-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-2-propan-2-ylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(7-amino-5-hydroxy-3-nitroso-7-oxoheptyl)-4-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-2-propan-2-ylpyrrole-3-carboxamide
• PubChem CID: 143764315
• Molecular Formula: C33H39FN4O4
• Molecular Weight: 574.70 g/mol
• Exact Mass: 574.30
• IUPAC Name: 1-(7-amino-5-hydroxy-3-nitroso-7-oxoheptyl)-4-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-2-propan-2-ylpyrrole-3-carboxamide
• SMILES: CC(C)c1c(C(=O)NC2C=CC=CC2)c(C2=CCCC=C2)c(-c2ccc(F)cc2)n1CCC(CC(O)CC(N)=O)N=O
• InChI: InChI=1S/C33H39FN4O4/c1-21(2)31-30(33(41)36-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)38(31)18-17-26(37-42)19-27(39)20-28(35)40/h4-5,7-11,13-16,21,25-27,39H,3,6,12,17-20H2,1-2H3,(H2,35,40)(H,36,41)
• InChIKey: RGJYQBQUCYOTLD-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 126.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.70
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-5-hydroxy-3-nitroso-7-oxoheptyl)-4-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-2-propan-2-ylpyrrole-3-carboxamide?

The IUPAC name of 1-(7-amino-5-hydroxy-3-nitroso-7-oxoheptyl)-4-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-2-propan-2-ylpyrrole-3-carboxamide (CID 143764315) is 1-(7-amino-5-hydroxy-3-nitroso-7-oxoheptyl)-4-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-2-propan-2-ylpyrrole-3-carboxamide.

What is the SMILES notation for 1-(7-amino-5-hydroxy-3-nitroso-7-oxoheptyl)-4-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-2-propan-2-ylpyrrole-3-carboxamide?

The canonical SMILES for 1-(7-amino-5-hydroxy-3-nitroso-7-oxoheptyl)-4-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-2-propan-2-ylpyrrole-3-carboxamide is CC(C)c1c(C(=O)NC2C=CC=CC2)c(C2=CCCC=C2)c(-c2ccc(F)cc2)n1CCC(CC(O)CC(N)=O)N=O.

What is the InChIKey of 1-(7-amino-5-hydroxy-3-nitroso-7-oxoheptyl)-4-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-2-propan-2-ylpyrrole-3-carboxamide?

The InChIKey is RGJYQBQUCYOTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O4/c1-21(2)31-30(33(41)36-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)38(31)18-17-26(37-42)19-27(39)20-28(35)40/h4-5,7-11,13-16,21,25-27,39H,3,6,12,17-20H2,1-2H3,(H2,35,40)(H,36,41).

What are the key properties of 1-(7-amino-5-hydroxy-3-nitroso-7-oxoheptyl)-4-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-2-propan-2-ylpyrrole-3-carboxamide?

1-(7-amino-5-hydroxy-3-nitroso-7-oxoheptyl)-4-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-2-propan-2-ylpyrrole-3-carboxamide has a molecular weight of 574.70 g/mol, XLogP of 5.92, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-amino-5-hydroxy-3-nitroso-7-oxoheptyl)-4-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-5-(4-fluorophenyl)-2-propan-2-ylpyrrole-3-carboxamide is sourced from PubChem (CID 143764315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).