N-[1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]isoquinoline-1-carboxamide

C32H28N4O5 — CID 142850937

About N-[1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]isoquinoline-1-carboxamide

N-[1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]isoquinoline-1-carboxamide (PubChem CID 142850937) has the molecular formula C32H28N4O5 and a molecular weight of 548.60 g/mol. Its IUPAC name is N-[1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]isoquinoline-1-carboxamide
• PubChem CID: 142850937
• Molecular Formula: C32H28N4O5
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.21
• IUPAC Name: N-[1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]isoquinoline-1-carboxamide
• SMILES: O=C(NC(Cc1ccc(O)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1)c1nccc2ccccc12
• InChI: InChI=1S/C32H28N4O5/c37-23-12-10-20(11-13-23)18-25(34-30(39)28-24-9-5-4-6-21(24)14-16-33-28)32(41)35-17-15-26-29(35)27(38)19-36(26)31(40)22-7-2-1-3-8-22/h1-14,16,25-26,29,37H,15,17-19H2,(H,34,39)/t25?,26-,29+/m1/s1
• InChIKey: DKOQCDRIWNEIIB-RFMQBIGOSA-N
• XLogP: 2.98
• TPSA: 119.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]isoquinoline-1-carboxamide?

The IUPAC name of N-[1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]isoquinoline-1-carboxamide (CID 142850937) is N-[1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]isoquinoline-1-carboxamide.

What is the SMILES notation for N-[1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]isoquinoline-1-carboxamide?

The canonical SMILES for N-[1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]isoquinoline-1-carboxamide is O=C(NC(Cc1ccc(O)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1)c1nccc2ccccc12.

What is the InChIKey of N-[1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]isoquinoline-1-carboxamide?

The InChIKey is DKOQCDRIWNEIIB-RFMQBIGOSA-N. The full InChI is InChI=1S/C32H28N4O5/c37-23-12-10-20(11-13-23)18-25(34-30(39)28-24-9-5-4-6-21(24)14-16-33-28)32(41)35-17-15-26-29(35)27(38)19-36(26)31(40)22-7-2-1-3-8-22/h1-14,16,25-26,29,37H,15,17-19H2,(H,34,39)/t25?,26-,29+/m1/s1.

What are the key properties of N-[1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]isoquinoline-1-carboxamide?

N-[1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]isoquinoline-1-carboxamide has a molecular weight of 548.60 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]isoquinoline-1-carboxamide is sourced from PubChem (CID 142850937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).